N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Compound characteristics
| Compound ID: | A0070523 |
| Compound Name: | N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide |
| Molecular Weight: | 617.66 |
| Molecular Formula: | C30 H28 F N7 O5 S |
| Smiles: | Cc1c(cccc1[N+]([O-])=O)C(NCc1nnc(n1C)SCC(N1C(CC(c2ccc(cc2)OC)=N1)c1ccc(cc1)F)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.63 |
| logD: | 4.6298 |
| logSw: | -4.5223 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 117.957 |
| InChI Key: | GQCMDMLNUFGVAZ-SANMLTNESA-N |