1-{3-methyl-5-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 700379
• 分子式: C15H17F4N3O2
• 平均质量: 347.3079928
• 单一同位素质量: 347.12568968
• SMILES: c1(n(nc(n1)C)CC(O)CC)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: CCC(Cn1nc(nc1c1ccccc1OC(C(F)F)(F)F)C)O
• InChI: InChI=1S/C15H17F4N3O2/c1-3-10(23)8-22-13(20-9(2)21-22)11-6-4-5-7-12(11)24-15(18,19)14(16)17/h4-7,10,14,23H,3,8H2,1-2H3
• InChIKey: NHQWVQLBQKDSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-5-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-methyl-5-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{3-methyl-5-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.725264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4188488
• LogD (pH = 7.4): 3.4188836
• Log P: 3.418884
• 摩尔折射率: 100.6853 cm^3
• 极化性: 29.70577 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.36
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7