Chemical : (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-cyclohexylpyrrolidine-1-carboxamide
Casrn : 1140490-48-7 |
MolName : (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-cyclohexylpyrrolidine-1-carboxamide |
MolecularFormula : C21H28N5OCl |
Smiles : Cc1nnc([C@@H](CCC2)N2C(NC2CCCCC2)=O)n1Cc(cc1)ccc1Cl |
InChI : InChI=1S/C21H28ClN5O/c1-15-24-25-20(27(15)14-16-9-11-17(22)12-10-16)19-8-5-13-26(19)21(28)23-18-6-3-2-4-7-18/h9-12,18-19H,2-8,13-14H2,1H3,(H,23,28)/t19-/m1/s1 |
InChIK : QZQBXDKZYZCCKM-LJQANCHMSA-N |
CanonicalSyTyLFy : 512392f5fb2272e4 |
TotalMolweight : 401.94 |
Molweight : 401.94 |
MonoisotopicMass : 401.198237 |
CLogP : 3.5021 |
CLogS : -2.673 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 308.77 |
Relative PSA : 0.18415 |
PolarSurfaceArea : 63.05 |
Druglikeness : 2.0844 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.42325 |
Molecular Complexity : 0.84822 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
Amides : 2 |
Aromatic Nitrogens : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
2 Click to Load Molecule - (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-cyclohexylpyrrolidine-1-carboxamide
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