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

• ChemBase编号: 402133
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-9-14(20-19-12)11-21(2)17(22)8-7-13-10-18-16-6-4-3-5-15(13)16/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,19,20)
• InChIKey: DRJOAHSYFZAMTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473986
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1042612
• LogD (pH = 7.4): 2.1044226
• Log P: 2.1044247
• 摩尔折射率: 87.5962 cm^3
• 极化性: 34.119816 Å^3
• 极化表面积: 64.78 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: 1.42
• LOG S: -4.12
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5