2-[5-(3-fluoro-4-methylphenyl)-1H-indol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 833600
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n1c(cnn1C)NC(=O)Cn1c2c(cc1)cc(c1cc(c(cc1)C)F)cc2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)c1ccc(c(c1)F)C)Nc1cnn(n1)C
• InChI: InChI=1S/C20H18FN5O/c1-13-3-4-15(10-17(13)21)14-5-6-18-16(9-14)7-8-26(18)12-20(27)23-19-11-22-25(2)24-19/h3-11H,12H2,1-2H3,(H,23,24,27)
• InChIKey: USPBXAGUZNAKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-fluoro-4-methylphenyl)-1H-indol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[5-(3-fluoro-4-methylphenyl)indol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[5-(3-fluoro-4-methylphenyl)-1H-indol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.846806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8579333
• LogD (pH = 7.4): 3.8577878
• Log P: 3.8579352
• 摩尔折射率: 114.9424 cm^3
• 极化性: 40.044327 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.37
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4