N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 564382
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(n1ncnc1)C)Cl)c1ccccc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H20ClN5O/c1-13-18-9-17(22)8-16(10-24-21(28)14(2)27-12-23-11-25-27)20(18)26-19(13)15-6-4-3-5-7-15/h3-9,11-12,14,26H,10H2,1-2H3,(H,24,28)
• InChIKey: FCWZJACRFDYYPF-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-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.437354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6858034
• LogD (pH = 7.4): 3.6859925
• Log P: 3.6859949
• 摩尔折射率: 121.9917 cm^3
• 极化性: 44.19478 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5