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

• ChemBase编号: 758484
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1n(c(c(c1C)CCc1nc(no1)C1COCC1)C)C
• Canonical SMILES: Cc1nn(c(c1CCc1onc(n1)C1CCOC1)C)C
• InChI: InChI=1S/C14H20N4O2/c1-9-12(10(2)18(3)16-9)4-5-13-15-14(17-20-13)11-6-7-19-8-11/h11H,4-8H2,1-3H3
• InChIKey: ZAJBUTQLNPSRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)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): 1.4671938
• LogD (pH = 7.4): 1.4698938
• Log P: 1.4699283
• 摩尔折射率: 87.7024 cm^3
• 极化性: 27.955687 Å^3
• 极化表面积: 65.97 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: 0.6
• LOG S: -1.73
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4