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

• ChemBase编号: 848196
• 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)c1nn(cc1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2ccn(n2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O/c1-13-17-11-16(22)10-15(12-23-21(27)18-8-9-26(2)25-18)20(17)24-19(13)14-6-4-3-5-7-14/h3-11,24H,12H2,1-2H3,(H,23,27)
• InChIKey: FZLSJOCNXBWJBA-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-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrazole-3-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.093137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.369199
• LogD (pH = 7.4): 4.3692
• Log P: 4.3692
• 摩尔折射率: 119.1233 cm^3
• 极化性: 42.95757 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: 3.77
• LOG S: -5.18
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4