N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
Compound characteristics
| Compound ID: | A0070566 |
| Compound Name: | N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide |
| Molecular Weight: | 680.76 |
| Molecular Formula: | C36 H33 F N6 O5 S |
| Smiles: | COc1ccc(cc1)C1CC(c2ccc(cc2)F)N(C(CSc2nnc(CNC(c3ccc(c(c3)OC)OC)=O)n2c2ccccc2)=O)N=1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1667 |
| logD: | 5.1667 |
| logSw: | -5.0652 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 99.799 |
| InChI Key: | MXGHKWCHVCJTNL-PMERELPUSA-N |