1-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 369011
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1ncnn1C
• InChI: InChI=1S/C15H17N5O/c1-19-8-6-11-3-4-12(9-13(11)19)15(21)16-7-5-14-17-10-18-20(14)2/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,21)
• InChIKey: YJBDZWXPLYDCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.982484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1458902
• LogD (pH = 7.4): 1.1459917
• Log P: 1.145993
• 摩尔折射率: 92.7328 cm^3
• 极化性: 31.08674 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.83
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4