1-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 461625
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H17N5O/c1-9(14-17-10(2)18-19-14)16-15(21)12-8-20(3)13-7-5-4-6-11(12)13/h4-9H,1-3H3,(H,16,21)(H,17,18,19)
• InChIKey: UFWGKTNIKJNHMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9339229
• LogD (pH = 7.4): 1.9244907
• Log P: 1.934337
• 摩尔折射率: 81.9357 cm^3
• 极化性: 31.091696 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.1
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3