(2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 766678
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)[C@@H](n1nnnc1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN6O/c1-12-17-9-14(10-22-20(28)13(2)27-11-23-25-26-27)3-8-18(17)24-19(12)15-4-6-16(21)7-5-15/h3-9,11,13,24H,10H2,1-2H3,(H,22,28)/t13-/m0/s1
• InChIKey: AZSZLYJYYNJGGB-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.864974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8627775
• LogD (pH = 7.4): 2.8627777
• Log P: 2.8627777
• 摩尔折射率: 116.8024 cm^3
• 极化性: 41.100872 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: 2.74
• LOG S: -4.3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5