N,3,5,7-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 467817
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C18H22N4O/c1-11-7-12(2)16-15(8-11)13(3)17(21-16)18(23)22(4)6-5-14-9-19-20-10-14/h7-10,21H,5-6H2,1-4H3,(H,19,20)
• InChIKey: MJFMLNUAIBYGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.862416
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1474428
• LogD (pH = 7.4): 3.1475818
• Log P: 3.1475837
• 摩尔折射率: 94.0724 cm^3
• 极化性: 35.596275 Å^3
• 极化表面积: 64.78 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: 1.66
• LOG S: -2.88
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4