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

• ChemBase编号: 520577
• 分子式: C21H19ClFN5OS
• 平均质量: 443.9248632
• 单一同位素质量: 443.09828715
• SMILES: n1(c(nnc1CCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C21H19ClFN5OS/c1-12-16-11-13(22)3-8-17(16)25-19(12)20(29)24-10-9-18-26-27-21(30-2)28(18)15-6-4-14(23)5-7-15/h3-8,11,25H,9-10H2,1-2H3,(H,24,29)
• InChIKey: PXSJVSBIHQEBNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.443053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.476297
• LogD (pH = 7.4): 4.476325
• Log P: 4.4763255
• 摩尔折射率: 130.0953 cm^3
• 极化性: 46.051434 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.42
• LOG S: -7.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5