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

• ChemBase编号: 459516
• 分子式: C22H22ClN5O2S
• 平均质量: 455.96038
• 单一同位素质量: 455.11827365
• SMILES: n1(c(nnc1CCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C22H22ClN5O2S/c1-13-17-12-14(23)4-9-18(17)25-20(13)21(29)24-11-10-19-26-27-22(31-3)28(19)15-5-7-16(30-2)8-6-15/h4-9,12,25H,10-11H2,1-3H3,(H,24,29)
• InChIKey: OZFCLTUHPDWWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[4-(4-methoxyphenyl)-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-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-3-methyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-{2-[4-(4-methoxyphenyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.175924
• LogD (pH = 7.4): 4.1759515
• Log P: 4.1759524
• 摩尔折射率: 136.3421 cm^3
• 极化性: 48.9061 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -7.39
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5