1-{2-[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 335656
• 分子式: C12H11F2N7
• 平均质量: 291.2594464
• 单一同位素质量: 291.10439983
• SMILES: n1(c2c(cc(cc2)F)F)c(ncn1)CCn1nnnc1C
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncnc1CCn1nnnc1C
• InChI: InChI=1S/C12H11F2N7/c1-8-17-18-19-20(8)5-4-12-15-7-16-21(12)11-3-2-9(13)6-10(11)14/h2-3,6-7H,4-5H2,1H3
• InChIKey: MPUFYOUPNMCWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{2-[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1949027
• LogD (pH = 7.4): 1.1951286
• Log P: 1.1951314
• 摩尔折射率: 84.5829 cm^3
• 极化性: 25.98874 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 0.95
• LOG S: -2.14
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4