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

• ChemBase编号: 583113
• 分子式: C12H10F2N8O
• 平均质量: 320.2576064
• 单一同位素质量: 320.09456342
• SMILES: c1(nn(nn1)CC(=O)Nc1nnn(c1)C)c1c(F)cccc1F
• Canonical SMILES: O=C(Nc1nnn(c1)C)Cn1nnc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C12H10F2N8O/c1-21-5-9(16-19-21)15-10(23)6-22-18-12(17-20-22)11-7(13)3-2-4-8(11)14/h2-5H,6H2,1H3,(H,15,23)
• InChIKey: SKHNFVVPAXNJAU-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-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[5-(2,6-difluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[5-(2,6-difluorophenyl)-2H-tetrazol-2-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.823828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9622214
• LogD (pH = 7.4): 1.9620656
• Log P: 1.9622235
• 摩尔折射率: 111.0048 cm^3
• 极化性: 27.479935 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.83
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4