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}-3-fluorobenzamide
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}-3-fluorobenzamide
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}-3-fluorobenzamide
Compound characteristics
| Compound ID: | A0070311 |
| 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}-3-fluorobenzamide |
| Molecular Weight: | 667.56 |
| Molecular Formula: | C30 H28 Br F N6 O4 S |
| Smiles: | Cn1c(CNC(c2cccc(c2)F)=O)nnc1SCC(N1C(CC(c2ccc(cc2)[Br])=N1)c1cccc(c1OC)OC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.9203 |
| logD: | 4.9202 |
| logSw: | -4.7025 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 92.68 |
| InChI Key: | QEZVYSMOQHOUGQ-XMMPIXPASA-N |