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

• ChemBase编号: 786686
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: n1(c(nnc1CNC(=O)c1c2[nH]c(c(c2ccc1)C)C)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H23N5OS/c1-13-8-5-6-11-18(13)27-19(25-26-22(27)29-4)12-23-21(28)17-10-7-9-16-14(2)15(3)24-20(16)17/h5-11,24H,12H2,1-4H3,(H,23,28)
• InChIKey: KUIRQDHMQVDVCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7543745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2855325
• LogD (pH = 7.4): 4.2855477
• Log P: 4.2855477
• 摩尔折射率: 130.6881 cm^3
• 极化性: 46.228645 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -7.79
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4