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

• ChemBase编号: 855192
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(c2cc(n[nH]2)c2ccccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O2/c1-2-4-10(5-3-1)12-8-13(18-17-12)15-16-14(19-21-15)11-6-7-20-9-11/h1-5,8,11H,6-7,9H2,(H,17,18)
• InChIKey: SDOXQPIEBSKWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.121703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6136563
• LogD (pH = 7.4): 2.6058326
• Log P: 2.6137667
• 摩尔折射率: 88.7249 cm^3
• 极化性: 30.728128 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: 1.54
• LOG S: -2.57
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3