N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Compound characteristics
| Compound ID: | A0070341 |
| Compound Name: | N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide |
| Molecular Weight: | 697.79 |
| Molecular Formula: | C34 H31 N7 O6 S2 |
| Smiles: | Cc1cccc(c1)n1c(CNC(c2ccc(cc2)[N+]([O-])=O)=O)nnc1SCC(N1C(CC(c2cccs2)=N1)c1cccc(c1OC)OC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.7666 |
| logD: | 5.7666 |
| logSw: | -5.4347 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 126.741 |
| InChI Key: | AEIHJJVGTKJNSO-HHHXNRCGSA-N |