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

• ChemBase编号: 668339
• 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)C(n1nccc1)C)Cl)c1ccccc1
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H21ClN4O/c1-14-19-12-18(23)11-17(13-24-22(28)15(2)27-10-6-9-25-27)21(19)26-20(14)16-7-4-3-5-8-16/h3-12,15,26H,13H2,1-2H3,(H,24,28)
• InChIKey: MFSTUIRUAOUXBL-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-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(pyrazol-1-yl)propanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.582323
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3724093
• LogD (pH = 7.4): 4.3725133
• Log P: 4.3725147
• 摩尔折射率: 122.8176 cm^3
• 极化性: 45.09813 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: 4.35
• LOG S: -5.78
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5