1-(4-chlorophenyl)-N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 516988
• 分子式: C20H18ClFN4OS
• 平均质量: 416.8995232
• 单一同位素质量: 416.08738812
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClFN4OS/c1-28-19-25-24-17(26(19)16-8-6-15(22)7-9-16)12-23-18(27)20(10-11-20)13-2-4-14(21)5-3-13/h2-9H,10-12H2,1H3,(H,23,27)
• InChIKey: CICKPXQFWDLOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.806062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3225527
• LogD (pH = 7.4): 4.322553
• Log P: 4.3225684
• 摩尔折射率: 120.7154 cm^3
• 极化性: 42.26404 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5