5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-ethyl-1,2,4-oxadiazole

• ChemBase编号: 462642
• 分子式: C13H11F2N5O
• 平均质量: 291.2561464
• 单一同位素质量: 291.09316644
• SMILES: c1(c2nc(no2)CC)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: CCc1noc(n1)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C13H11F2N5O/c1-2-12-16-13(21-18-12)11-7-20(19-17-11)6-8-9(14)4-3-5-10(8)15/h3-5,7H,2,6H2,1H3
• InChIKey: UIVBVSLDERRHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}-3-ethyl-1,2,4-oxadiazole
• 别名: 5-[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-ethyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2522123
• LogD (pH = 7.4): 3.2522125
• Log P: 3.2522125
• 摩尔折射率: 92.9608 cm^3
• 极化性: 26.13741 Å^3
• 极化表面积: 69.63 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: 1.8
• LOG S: -2.86
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4