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

• ChemBase编号: 436665
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(n1ncnc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H20FN5O/c1-13-17-9-15(10-24-21(28)14(2)27-12-23-11-25-27)7-8-19(17)26-20(13)16-5-3-4-6-18(16)22/h3-9,11-12,14,26H,10H2,1-2H3,(H,24,28)
• InChIKey: HTFDAMNSQVEYAY-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}-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.445506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2244606
• LogD (pH = 7.4): 3.2246497
• Log P: 3.224652
• 摩尔折射率: 117.4033 cm^3
• 极化性: 41.97753 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: 2.99
• LOG S: -4.5
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5