N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 546711
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCNC(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C17H20N4O/c1-11-13(12(2)20-19-11)8-9-18-17(22)15-10-21(3)16-7-5-4-6-14(15)16/h4-7,10H,8-9H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: ASNSBHRSEJZTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methylindole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.881576
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0148568
• LogD (pH = 7.4): 2.018207
• Log P: 2.01825
• 摩尔折射率: 88.8125 cm^3
• 极化性: 33.74474 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.22
• LOG S: -3.26
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4