3-(4-methoxy-2-methylphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 755515
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(nc(on1)CCc1c[nH]nc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)c1noc(n1)CCc1c[nH]nc1
• InChI: InChI=1S/C15H16N4O2/c1-10-7-12(20-2)4-5-13(10)15-18-14(21-19-15)6-3-11-8-16-17-9-11/h4-5,7-9H,3,6H2,1-2H3,(H,16,17)
• InChIKey: AZVPVIQKBUORRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1940315
• LogD (pH = 7.4): 3.1941965
• Log P: 3.1941986
• 摩尔折射率: 91.0406 cm^3
• 极化性: 29.928915 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.9
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5