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

• ChemBase编号: 484229
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1c(c2cc(n[nH]2)c2oc(cc2)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O3/c1-8-2-3-12(20-8)10-6-11(17-16-10)14-15-13(18-21-14)9-4-5-19-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
• InChIKey: IFGSJOIEKCYSAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.413016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8253715
• LogD (pH = 7.4): 1.7868458
• Log P: 1.8258877
• 摩尔折射率: 86.2655 cm^3
• 极化性: 29.394173 Å^3
• 极化表面积: 89.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.4
• 极化表面积: 89.97 Å^2