N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 513293
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1n(ncc1)CCC)C
• Canonical SMILES: CCCn1nccc1C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C20H26N4O/c1-5-9-24-18(7-8-22-24)20(25)21-12-15-10-13(3)11-16-14(4)17(6-2)23-19(15)16/h7-8,10-11,23H,5-6,9,12H2,1-4H3,(H,21,25)
• InChIKey: HTBFOQXRVIAXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-propylpyrazole-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.370371
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.846901
• LogD (pH = 7.4): 3.846915
• Log P: 3.8469152
• 摩尔折射率: 113.5418 cm^3
• 极化性: 39.198048 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.73
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6