3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 492015
• 分子式: C12H11N5O2
• 平均质量: 257.24804
• 单一同位素质量: 257.09127462
• SMILES: c1(c2nc(no2)C2COCC2)nn2c(c1)nccc2
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1nn2c(c1)nccc2
• InChI: InChI=1S/C12H11N5O2/c1-3-13-10-6-9(15-17(10)4-1)12-14-11(16-19-12)8-2-5-18-7-8/h1,3-4,6,8H,2,5,7H2
• InChIKey: KUDOYCVIYDWSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-oxadiazole
• 别名: 2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5455815
• LogD (pH = 7.4): 1.5455817
• Log P: 1.5455817
• 摩尔折射率: 87.7394 cm^3
• 极化性: 25.109497 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.24
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 2