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

• ChemBase编号: 827334
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c12c(c3nc(no3)C3COCC3)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H13N5O2/c1-8-4-14-12-10(5-15-18(12)6-8)13-16-11(17-20-13)9-2-3-19-7-9/h4-6,9H,2-3,7H2,1H3
• InChIKey: FBLOKYFVUDKDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 6-methyl-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): 1.6582718
• LogD (pH = 7.4): 1.6582754
• Log P: 1.6582755
• 摩尔折射率: 93.1526 cm^3
• 极化性: 26.865715 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: -0.48
• LOG S: -2.08
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 2