N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethoxybenzamide

• ChemBase编号: 834152
• 分子式: C27H24ClF3N4O3S
• 平均质量: 577.0176696
• 单一同位素质量: 576.12097399
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)c1c(OC)cccc1OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cccc(c1C(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C)OC
• InChI: InChI=1S/C27H24ClF3N4O3S/c1-16(32-25(36)23-21(37-2)11-6-12-22(23)38-3)24-33-34-26(35(24)20-10-5-9-19(28)14-20)39-15-17-7-4-8-18(13-17)27(29,30)31/h4-14,16H,15H2,1-3H3,(H,32,36)
• InChIKey: GKUVOZZPWNKCLB-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}-2,6-dimethoxybenzamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}-2,6-dimethoxybenzamide
• 别名: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.313235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.3163795
• LogD (pH = 7.4): 6.316391
• Log P: 6.316392
• 摩尔折射率: 157.2301 cm^3
• 极化性: 55.111122 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.44
• LOG S: -9.75
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7