N,3,5,7-tetramethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 496958
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C23H24N4O/c1-15-12-16(2)21-19(13-15)17(3)22(25-21)23(28)26(4)14-18-8-5-6-9-20(18)27-11-7-10-24-27/h5-13,25H,14H2,1-4H3
• InChIKey: NQUOJRVNYGOSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0552225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6405005
• LogD (pH = 7.4): 4.6405563
• Log P: 4.6405573
• 摩尔折射率: 113.9917 cm^3
• 极化性: 44.068775 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 3.04
• LOG S: -4.51
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4