N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-indole-3-carboxamide

• ChemBase编号: 332243
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c[nH]c2c1cccc2
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N4O/c1-10(7-12-8-11(2)19-20-12)18-16(21)14-9-17-15-6-4-3-5-13(14)15/h3-6,8-10,17H,7H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: KOGSHKOJSRTJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-indole-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-indole-3-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.410423
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.701562
• LogD (pH = 7.4): 1.7028666
• Log P: 1.7028873
• 摩尔折射率: 83.1728 cm^3
• 极化性: 32.06326 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.09
• LOG S: -3.04
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4