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

• ChemBase编号: 400078
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](n1nnnc1)C)Cl)c1ccccc1
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C20H19ClN6O/c1-12-17-9-16(21)8-15(10-22-20(28)13(2)27-11-23-25-26-27)19(17)24-18(12)14-6-4-3-5-7-14/h3-9,11,13,24H,10H2,1-2H3,(H,22,28)/t13-/m0/s1
• InChIKey: OMKAWUNQRIQGSN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.416412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3241203
• LogD (pH = 7.4): 3.3241203
• Log P: 3.3241203
• 摩尔折射率: 121.3908 cm^3
• 极化性: 43.32128 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.14
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5