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

• ChemBase编号: 660351
• 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)CCn1nnnc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C20H19FN6O/c1-13-16-10-14(11-22-19(28)8-9-27-12-23-25-26-27)6-7-18(16)24-20(13)15-4-2-3-5-17(15)21/h2-7,10,12,24H,8-9,11H2,1H3,(H,22,28)
• InChIKey: VASYXOUWFGGFJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.764037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.531026
• LogD (pH = 7.4): 2.5310261
• Log P: 2.5310261
• 摩尔折射率: 117.0079 cm^3
• 极化性: 41.109806 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.11
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6