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

• ChemBase编号: 540338
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1c(noc1CCn1nc(cc1C)C)C1COCC1
• Canonical SMILES: Cc1nn(c(c1)C)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H18N4O2/c1-9-7-10(2)17(15-9)5-3-12-14-13(16-19-12)11-4-6-18-8-11/h7,11H,3-6,8H2,1-2H3
• InChIKey: VWIAAECYEURBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(tetrahydrofuran-3-yl)-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): 1.1155438
• LogD (pH = 7.4): 1.1185374
• Log P: 1.1185757
• 摩尔折射率: 82.5778 cm^3
• 极化性: 26.201193 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: 0.72
• LOG S: -1.73
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4