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

• ChemBase编号: 776394
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cccc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H24N4O2/c1-4-23-13-15(11-20-23)12-22(9-10-25-3)19(24)18-14(2)16-7-5-6-8-17(16)21-18/h5-8,11,13,21H,4,9-10,12H2,1-3H3
• InChIKey: MAJZMATXKSVFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.507824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2655132
• LogD (pH = 7.4): 2.265587
• Log P: 2.2655883
• 摩尔折射率: 110.2431 cm^3
• 极化性: 38.193844 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.31
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7