N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
Compound characteristics
| Compound ID: | A0070456 |
| Compound Name: | N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide |
| Molecular Weight: | 692.8 |
| Molecular Formula: | C37 H36 N6 O6 S |
| Smiles: | COc1ccc(cc1)C1CC(c2cccc(c2OC)OC)N(C(CSc2nnc(CNC(c3ccc(cc3)OC)=O)n2c2ccccc2)=O)N=1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.3795 |
| logD: | 5.3795 |
| logSw: | -5.4726 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 107.429 |
| InChI Key: | KOJRHJCSPUFMIH-HKBQPEDESA-N |