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

• ChemBase编号: 471635
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1(nc(c(c1C)C)C)CCc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1C)C)CCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C14H20N4O2/c1-9-10(2)16-18(11(9)3)6-4-13-15-14(17-20-13)12-5-7-19-8-12/h12H,4-8H2,1-3H3
• InChIKey: SCTNLKNMLCCFRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.22
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.6156855
• LogD (pH = 7.4): 1.6183486
• Log P: 1.6183826
• 摩尔折射率: 87.619 cm^3
• 极化性: 27.95648 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
• 质子受体: 4