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

• ChemBase编号: 703514
• 分子式: C19H15F2N5O
• 平均质量: 367.3521064
• 单一同位素质量: 367.12446657
• SMILES: n1c(cnn1C)NC(=O)Cn1c2c(cc1)cc(c1c(c(F)ccc1)F)cc2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)c1cccc(c1F)F)Nc1cnn(n1)C
• InChI: InChI=1S/C19H15F2N5O/c1-25-22-10-17(24-25)23-18(27)11-26-8-7-13-9-12(5-6-16(13)26)14-3-2-4-15(20)19(14)21/h2-10H,11H2,1H3,(H,23,24,27)
• InChIKey: OBFKTUDEHWMXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-difluorophenyl)-1H-indol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[5-(2,3-difluorophenyl)indol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[5-(2,3-difluorophenyl)-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): 3.4872139
• LogD (pH = 7.4): 3.4870684
• Log P: 3.4872158
• 摩尔折射率: 110.1176 cm^3
• 极化性: 37.94091 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: 3.7
• LOG S: -5.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4