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

• ChemBase编号: 526325
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c12n(nc(c1c1nc(no1)C1COCC1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c1onc(n1)C1CCOC1)c(n2)C
• InChI: InChI=1S/C15H17N5O2/c1-8-6-9(2)20-14(16-8)12(10(3)18-20)15-17-13(19-22-15)11-4-5-21-7-11/h6,11H,4-5,7H2,1-3H3
• InChIKey: YIWLAXZAJHBKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1,2,4-oxadiazole
• 别名: 2,5,7-trimethyl-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): 1.7163923
• LogD (pH = 7.4): 1.7164485
• Log P: 1.7164493
• 摩尔折射率: 102.4441 cm^3
• 极化性: 30.37749 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: 0.44
• LOG S: -1.76
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 2