N-{[5-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
N-{[5-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Compound characteristics
| Compound ID: | A0070355 |
| Compound Name: | N-{[5-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide |
| Molecular Weight: | 694.56 |
| Molecular Formula: | C30 H28 Br N7 O6 S |
| Smiles: | Cn1c(CNC(c2ccc(cc2)[N+]([O-])=O)=O)nnc1SCC(N1C(CC(c2ccc(cc2)[Br])=N1)c1cccc(c1OC)OC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.7232 |
| logD: | 4.7232 |
| logSw: | -4.5558 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 126.061 |
| InChI Key: | DRNGNPQWQGJAPB-XMMPIXPASA-N |