N,1-dimethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 423304
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: C(=O)(c1cc2n(ccc2cc1)C)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H20N4O/c1-23-13-10-16-8-9-17(14-20(16)23)21(26)24(2)15-18-6-3-4-7-19(18)25-12-5-11-22-25/h3-14H,15H2,1-2H3
• InChIKey: AWUHPCNESNLTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}indole-6-carboxamide
• 别名: N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.403911
• LogD (pH = 7.4): 3.4039671
• Log P: 3.4039679
• 摩尔折射率: 103.8873 cm^3
• 极化性: 40.52899 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4