N-[(4-chlorophenyl)methyl]-3-oxo-2-[(pyridin-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
Chemical Structure Depiction of
N-[(4-chlorophenyl)methyl]-3-oxo-2-[(pyridin-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
N-[(4-chlorophenyl)methyl]-3-oxo-2-[(pyridin-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
Compound characteristics
| Compound ID: | S906-0431 |
| Compound Name: | N-[(4-chlorophenyl)methyl]-3-oxo-2-[(pyridin-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide |
| Molecular Weight: | 411.89 |
| Molecular Formula: | C21 H22 Cl N5 O2 |
| Smiles: | C1CC2=NN(Cc3ccncc3)C(N2CCC1C(NCc1ccc(cc1)[Cl])=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 1.9705 |
| logD: | 1.9671 |
| logSw: | -2.7836 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.357 |
| InChI Key: | LNZMBHFVJSKWRW-KRWDZBQOSA-N |