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

• ChemBase编号: 506735
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(c2c(n[nH]c2)c2ccccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C15H14N4O2/c1-2-4-10(5-3-1)13-12(8-16-18-13)15-17-14(19-21-15)11-6-7-20-9-11/h1-5,8,11H,6-7,9H2,(H,16,18)
• InChIKey: RYTXSEGWGLBJHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.738082
• LogD (pH = 7.4): 2.735838
• Log P: 2.7381392
• 摩尔折射率: 88.8474 cm^3
• 极化性: 30.73646 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: 1.86
• LOG S: -2.84
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3