5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 646068
• 分子式: C13H12ClN5O2
• 平均质量: 305.71968
• 单一同位素质量: 305.06795233
• SMILES: c12c(c(nn1cc(cn2)C)c1nc(no1)C1COCC1)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H12ClN5O2/c1-7-4-15-12-9(14)10(17-19(12)5-7)13-16-11(18-21-13)8-2-3-20-6-8/h4-5,8H,2-3,6H2,1H3
• InChIKey: VLEWMYADOJZMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 3-chloro-6-methyl-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): 2.6095767
• LogD (pH = 7.4): 2.6095767
• Log P: 2.6095767
• 摩尔折射率: 97.5854 cm^3
• 极化性: 28.860188 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: 0.11
• LOG S: -2.83
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 2