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

• ChemBase编号: 669380
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1(nc(c(c1C)CC)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: CCc1c(C)nn(c1C)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H20N4O2/c1-4-12-9(2)16-18(10(12)3)7-13-15-14(17-20-13)11-5-6-19-8-11/h11H,4-8H2,1-3H3
• InChIKey: WQKGKOUZVLKUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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): 1.8456653
• LogD (pH = 7.4): 1.847814
• Log P: 1.8478415
• 摩尔折射率: 87.5206 cm^3
• 极化性: 28.030632 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: 1.55
• LOG S: -2.54
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4