2-[5-(2,6-difluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 431672
• 分子式: C13H11F2N7O
• 平均质量: 319.2695464
• 单一同位素质量: 319.09931445
• SMILES: c1(nn(nn1)CC(=O)Nc1n(ncc1)C)c1c(F)cccc1F
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1nnc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C13H11F2N7O/c1-21-10(5-6-16-21)17-11(23)7-22-19-13(18-20-22)12-8(14)3-2-4-9(12)15/h2-6H,7H2,1H3,(H,17,23)
• InChIKey: HHQYWOAIUYASNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-difluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[5-(2,6-difluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-(2-methylpyrazol-3-yl)acetamide
• 别名: 2-[5-(2,6-difluorophenyl)-2H-tetrazol-2-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.037149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8141013
• LogD (pH = 7.4): 1.8141816
• Log P: 1.8141836
• 摩尔折射率: 111.5876 cm^3
• 极化性: 28.271883 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.76
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4