N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 585967
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1cc2n(ccc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H20N4O/c1-11-15(12(2)20-19-11)6-8-18-17(22)14-5-4-13-7-9-21(3)16(13)10-14/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: JLWOOKQQQXTEFY-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-6-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methylindole-6-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.772592
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0148566
• LogD (pH = 7.4): 2.018207
• Log P: 2.01825
• 摩尔折射率: 88.8125 cm^3
• 极化性: 33.739902 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