N-[1-(1H-indol-5-yl)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 545828
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1n(cc(c1)CCC(=O)NC(c1cc2c([nH]cc2)cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc2c(c1)cc[nH]2)C)CCc1cnn(c1)C
• InChI: InChI=1S/C17H20N4O/c1-12(14-4-5-16-15(9-14)7-8-18-16)20-17(22)6-3-13-10-19-21(2)11-13/h4-5,7-12,18H,3,6H2,1-2H3,(H,20,22)
• InChIKey: IMILOCGFXRXNFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(1H-indol-5-yl)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.47758
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1398633
• LogD (pH = 7.4): 2.139965
• Log P: 2.1399665
• 摩尔折射率: 97.7068 cm^3
• 极化性: 34.11589 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.28
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5