N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
Chemical Structure Depiction of
N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
Compound characteristics
| Compound ID: | A0070536 |
| Compound Name: | N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide |
| Molecular Weight: | 691.2 |
| Molecular Formula: | C33 H28 Cl F N6 O4 S2 |
| Smiles: | COc1cc(cc(c1)OC)C(NCc1nnc(n1c1cccc(c1)[Cl])SCC(N1C(CC(c2cccs2)=N1)c1ccc(cc1)F)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.3928 |
| logD: | 6.3928 |
| logSw: | -6.4816 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 93.1 |
| InChI Key: | OCMSMYRMQNWQIP-NDEPHWFRSA-N |