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

• ChemBase编号: 736687
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(noc1c1ccc(c2n[nH]cc2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C15H14N4O2/c1-3-11(4-2-10(1)13-5-7-16-18-13)15-17-14(19-21-15)12-6-8-20-9-12/h1-5,7,12H,6,8-9H2,(H,16,18)
• InChIKey: GBJMCMAZJYZEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.737994
• LogD (pH = 7.4): 2.7381372
• Log P: 2.7381392
• 摩尔折射率: 88.8474 cm^3
• 极化性: 30.720657 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: 1.63
• LOG S: -2.64
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3