N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 548339
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1cn(nc1)CC)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H26N4O2/c1-5-24-13-16(11-21-24)12-23(9-10-26-4)20(25)18-8-6-7-17-14(2)15(3)22-19(17)18/h6-8,11,13,22H,5,9-10,12H2,1-4H3
• InChIKey: LPWAEMHDKYVKEB-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)-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.07976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5450733
• LogD (pH = 7.4): 2.5451477
• Log P: 2.5451486
• 摩尔折射率: 115.5153 cm^3
• 极化性: 39.953136 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: 1.56
• LOG S: -3.12
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7