N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-3-carboxamide

• ChemBase编号: 578755
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c[nH]c2c1cccc2
• Canonical SMILES: COCCN(C(=O)c1c[nH]c2c1cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20N4O2/c1-20-11-13(9-19-20)12-21(7-8-23-2)17(22)15-10-18-16-6-4-3-5-14(15)16/h3-6,9-11,18H,7-8,12H2,1-2H3
• InChIKey: NIBVRKWLDUOLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1H-indole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.355753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4752775
• LogD (pH = 7.4): 1.4753565
• Log P: 1.4753579
• 摩尔折射率: 100.5758 cm^3
• 极化性: 34.58617 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.73
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6