N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-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-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-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-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-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: | A0070551 |
| Compound Name: | N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-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: | 696.85 |
| Molecular Formula: | C36 H36 N6 O5 S2 |
| Smiles: | CCOc1ccc(cc1)n1c(CNC(c2cc(cc(c2)OC)OC)=O)nnc1SCC(N1C(CC(c2cccs2)=N1)c1ccc(C)cc1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.5473 |
| logD: | 6.5473 |
| logSw: | -5.5499 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 100.223 |
| InChI Key: | XRGILEZUTYZLSS-WJOKGBTCSA-N |