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

• ChemBase编号: 404020
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)Cn1nccc1C)Cl)c1ccccc1
• Canonical SMILES: O=C(Cn1nccc1C)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H21ClN4O/c1-14-8-9-25-27(14)13-20(28)24-12-17-10-18(23)11-19-15(2)21(26-22(17)19)16-6-4-3-5-7-16/h3-11,26H,12-13H2,1-2H3,(H,24,28)
• InChIKey: JGOWOBZOXMTDQA-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]-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.636557
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.002989
• LogD (pH = 7.4): 4.0033073
• Log P: 4.0033116
• 摩尔折射率: 123.4734 cm^3
• 极化性: 45.017006 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 4.46
• LOG S: -5.87
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5