N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 443529
• 分子式: C21H20FN5OS
• 平均质量: 409.4798032
• 单一同位素质量: 409.13725951
• SMILES: n1(c(nnc1CNC(=O)c1c2[nH]c(c(c2ccc1)C)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H20FN5OS/c1-12-13(2)24-19-16(12)5-4-6-17(19)20(28)23-11-18-25-26-21(29-3)27(18)15-9-7-14(22)8-10-15/h4-10,24H,11H2,1-3H3,(H,23,28)
• InChIKey: GUHYUESASKBXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.754446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.914813
• LogD (pH = 7.4): 3.914828
• Log P: 3.9148283
• 摩尔折射率: 125.8633 cm^3
• 极化性: 44.091717 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -7.87
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4