N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide

• ChemBase编号: 718996
• 分子式: C26H22ClF3N4O2S
• 平均质量: 546.9916896
• 单一同位素质量: 546.1104093
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)c1ccc(cc1)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C26H22ClF3N4O2S/c1-16(31-24(35)18-9-11-22(36-2)12-10-18)23-32-33-25(34(23)21-8-4-7-20(27)14-21)37-15-17-5-3-6-19(13-17)26(28,29)30/h3-14,16H,15H2,1-2H3,(H,31,35)
• InChIKey: LLGLBCPCROGFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide
• 别名: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.97099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.4740505
• LogD (pH = 7.4): 6.474063
• Log P: 6.474063
• 摩尔折射率: 150.7669 cm^3
• 极化性: 52.55645 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.56
• LOG S: -9.61
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7