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

• ChemBase编号: 714396
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c2nc(no2)C2COCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H16N4O2/c1-3-9-7(2)10(15-14-9)12-13-11(16-18-12)8-4-5-17-6-8/h8H,3-6H2,1-2H3,(H,14,15)
• InChIKey: OGCIDRCBGSJRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.179508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9191387
• LogD (pH = 7.4): 1.9185024
• Log P: 1.9192039
• 摩尔折射率: 78.2203 cm^3
• 极化性: 25.185572 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.93
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3