1-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 595276
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c12n(ccc2ccc(C(=O)NC(Cn2nccc2)c2ccccc2)c1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H20N4O/c1-24-13-10-17-8-9-18(14-20(17)24)21(26)23-19(15-25-12-5-11-22-25)16-6-3-2-4-7-16/h2-14,19H,15H2,1H3,(H,23,26)
• InChIKey: GSQBJKQVMRBBQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.025792
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3836904
• LogD (pH = 7.4): 3.3838196
• Log P: 3.3838212
• 摩尔折射率: 113.2915 cm^3
• 极化性: 39.83191 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.79
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5