(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C24H21N7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-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-phenyl-3-pyridin-3-ylpyrazol-4-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C24H21N7 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c1cn(-c2ccccc2)nc1-c1cnccc1 |
| InChI | InChI=1S/C24H21N7/c25-15-19(24-28-27-22-11-5-2-6-13-30(22)24)14-20-17-31(21-9-3-1-4-10-21)29-23(20)18-8-7-12-26-16-18/h1,3-4,7-10,12,14,16-17H,2,5-6,11,13H2 |
| InChIK | PNORMLPDUNNLHB-UHFFFAOYSA-N |
| TotalMolweight | 407.48 |
| Molweight | 407.48 |
| MonoisotopicMass | 407.185843 |
| CLogP | 2.8296 |
| CLogS | -2.392 |
| H Acceptors | 7 |
| TotalSurfaceArea | 327.7 |
| Relative PSA | 0.21721 |
| PolarSurfaceArea | 85.21 |
| Druglikeness | -4.8126 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 6 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-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-phenyl-3-pyridin-3-ylpyrazol-4-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
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