(E)-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C22H21N7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C22H21N7 |
| Smiles | N#CCCn(cc1/C=C(/c2nnc3n2CCCCC3)\C#N)nc1-c1ccccc1 |
| InChI | InChI=1S/C22H21N7/c23-11-7-12-28-16-19(21(27-28)17-8-3-1-4-9-17)14-18(15-24)22-26-25-20-10-5-2-6-13-29(20)22/h1,3-4,8-9,14,16H,2,5-7,10,12-13H2 |
| InChIK | IYUNLSFJUKZXLZ-UHFFFAOYSA-N |
| TotalMolweight | 383.458 |
| Molweight | 383.458 |
| MonoisotopicMass | 383.185843 |
| CLogP | 2.68 |
| CLogS | -2.642 |
| H Acceptors | 7 |
| TotalSurfaceArea | 318.41 |
| Relative PSA | 0.23168 |
| PolarSurfaceArea | 96.11 |
| Druglikeness | -7.7726 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off