N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
Chemical Structure Depiction of
N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
Compound characteristics
| Compound ID: | A0070289 |
| Compound Name: | N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide |
| Molecular Weight: | 654.79 |
| Molecular Formula: | C34 H31 F N6 O3 S2 |
| Smiles: | Cc1cccc(c1C)n1c(CNC(c2cccc(c2)F)=O)nnc1SCC(N1C(CC(c2cccs2)=N1)c1ccc(cc1)OC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.4637 |
| logD: | 6.4636 |
| logSw: | -5.7385 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 85.255 |
| InChI Key: | APGZRILKIZTEDF-GDLZYMKVSA-N |