2-{5-[2-(2,4-difluorophenyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 726826
• 分子式: C12H13F2N3O
• 平均质量: 253.2479264
• 单一同位素质量: 253.10266849
• SMILES: n1(c(ncn1)CCc1c(cc(cc1)F)F)CCO
• Canonical SMILES: OCCn1ncnc1CCc1ccc(cc1F)F
• InChI: InChI=1S/C12H13F2N3O/c13-10-3-1-9(11(14)7-10)2-4-12-15-8-16-17(12)5-6-18/h1,3,7-8,18H,2,4-6H2
• InChIKey: BNMBJODHGDSHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7110858
• LogD (pH = 7.4): 1.7118515
• Log P: 1.7118613
• 摩尔折射率: 74.6242 cm^3
• 极化性: 23.070217 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.99
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5