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

• ChemBase编号: 331749
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12c(c3nc(no3)C3COCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C14H15N5O2/c1-8-5-9(2)19-13(16-8)11(6-15-19)14-17-12(18-21-14)10-3-4-20-7-10/h5-6,10H,3-4,7H2,1-2H3
• InChIKey: IQYWMBDHZBKNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5,7-dimethyl-3-[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): 1.5157162
• LogD (pH = 7.4): 1.5157213
• Log P: 1.5157214
• 摩尔折射率: 97.8526 cm^3
• 极化性: 28.62178 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: -0.02
• LOG S: -2.57
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 2