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

• ChemBase编号: 518772
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1c(noc1CCc1c([nH]nc1C)C)C1COCC1
• Canonical SMILES: Cc1[nH]nc(c1CCc1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C13H18N4O2/c1-8-11(9(2)16-15-8)3-4-12-14-13(17-19-12)10-5-6-18-7-10/h10H,3-7H2,1-2H3,(H,15,16)
• InChIKey: YLDSGSPRGCJVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.24918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.430639
• LogD (pH = 7.4): 1.4342946
• Log P: 1.4343414
• 摩尔折射率: 72.4864 cm^3
• 极化性: 26.2033 Å^3
• 极化表面积: 76.83 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: 0.75
• LOG S: -1.75
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4