3-(5-fluoro-2-methylphenyl)-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 824247
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: c1(nc(on1)CCc1nnc([nH]1)C)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1noc(n1)CCc1nnc([nH]1)C)C
• InChI: InChI=1S/C14H14FN5O/c1-8-3-4-10(15)7-11(8)14-17-13(21-20-14)6-5-12-16-9(2)18-19-12/h3-4,7H,5-6H2,1-2H3,(H,16,18,19)
• InChIKey: BHQNXXQWXVNUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methylphenyl)-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(5-fluoro-2-methylphenyl)-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(5-fluoro-2-methylphenyl)-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 11.4547415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1335404
• LogD (pH = 7.4): 2.1373544
• Log P: 2.137437
• 摩尔折射率: 88.1435 cm^3
• 极化性: 28.021479 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.0
• LOG S: -2.15
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4