N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
Chemical Structure Depiction of
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
Compound characteristics
| Compound ID: | A0070600 |
| Compound Name: | N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide |
| Molecular Weight: | 679.59 |
| Molecular Formula: | C31 H31 Br N6 O5 S |
| Smiles: | Cn1c(CNC(c2ccc(c(c2)OC)OC)=O)nnc1SCC(N1C(CC(c2ccc(cc2)[Br])=N1)c1ccc(cc1)OC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.5204 |
| logD: | 4.5204 |
| logSw: | -4.3667 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 100.137 |
| InChI Key: | DTFUGKHTLIYSMO-RUZDIDTESA-N |