1-(2-methoxyphenyl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 791175
• 分子式: C13H13F4N3O2
• 平均质量: 319.2548328
• 单一同位素质量: 319.09438955
• SMILES: n1(c(ncn1)COCC(C(F)F)(F)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H13F4N3O2/c1-21-10-5-3-2-4-9(10)20-11(18-8-19-20)6-22-7-13(16,17)12(14)15/h2-5,8,12H,6-7H2,1H3
• InChIKey: GCBFFKWVTBTKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methoxyphenyl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-triazole
• 别名: 1-(2-methoxyphenyl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3307858
• LogD (pH = 7.4): 2.330795
• Log P: 2.330795
• 摩尔折射率: 70.1795 cm^3
• 极化性: 26.307695 Å^3
• 极化表面积: 49.17 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: 0
• Log P: 2.81
• LOG S: -3.93
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7