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

• ChemBase编号: 767344
• 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)CCn1cnnc1)Cl)c1ccccc1
• Canonical SMILES: O=C(CCn1cnnc1)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H20ClN5O/c1-14-18-10-17(22)9-16(11-23-19(28)7-8-27-12-24-25-13-27)21(18)26-20(14)15-5-3-2-4-6-15/h2-6,9-10,12-13,26H,7-8,11H2,1H3,(H,23,28)
• InChIKey: OLEIRNDIFNHSSN-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]-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.831529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.757382
• LogD (pH = 7.4): 2.757654
• Log P: 2.7576573
• 摩尔折射率: 112.1874 cm^3
• 极化性: 44.204285 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.68
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6