5-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 398111
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12n(nc(c2)C)c(cc(n1)c1nc(no1)C1COCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H15N5O2/c1-8-5-12-15-11(6-9(2)19(12)17-8)14-16-13(18-21-14)10-3-4-20-7-10/h5-6,10H,3-4,7H2,1-2H3
• InChIKey: BOPSQEFUXWBKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 2,7-dimethyl-5-[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): 1.9026505
• LogD (pH = 7.4): 1.9028322
• Log P: 1.9028345
• 摩尔折射率: 97.4806 cm^3
• 极化性: 28.616928 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: 1.16
• LOG S: -2.27
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 2