N-(2-methoxyethyl)-3,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 696946
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-5-6-17-16(9-13)14(2)18(21-17)19(24)23(7-8-25-4)12-15-10-20-22(3)11-15/h5-6,9-11,21H,7-8,12H2,1-4H3
• InChIKey: JIRIPBKFOGPILL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.738004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4221213
• LogD (pH = 7.4): 2.4222007
• Log P: 2.4222019
• 摩尔折射率: 110.5357 cm^3
• 极化性: 38.114834 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: 0.66
• LOG S: -2.25
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6