N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 516219
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1cn(nc1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2cnn(c2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O/c1-13-18-9-17(22)8-15(10-23-21(27)16-11-24-26(2)12-16)20(18)25-19(13)14-6-4-3-5-7-14/h3-9,11-12,25H,10H2,1-2H3,(H,23,27)
• InChIKey: TVGAQEZUIPGQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrazole-4-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.347932
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.983336
• LogD (pH = 7.4): 3.9833493
• Log P: 3.9833498
• 摩尔折射率: 119.4953 cm^3
• 极化性: 42.953407 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: 4.39
• LOG S: -5.71
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4