3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyridin-3-yl}-1,2,4-oxadiazole

• ChemBase编号: 443826
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c1(c2nc(no2)C2COCC2)c2n(nc1)cccc2
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cnn2c1cccc2
• InChI: InChI=1S/C13H12N4O2/c1-2-5-17-11(3-1)10(7-14-17)13-15-12(16-19-13)9-4-6-18-8-9/h1-3,5,7,9H,4,6,8H2
• InChIKey: JZDWDLMPWAYURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyridin-3-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-{pyrazolo[1,5-a]pyridin-3-yl}-1,2,4-oxadiazole
• 别名: 3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0383236
• LogD (pH = 7.4): 2.038335
• Log P: 2.0383353
• 摩尔折射率: 90.3157 cm^3
• 极化性: 26.614477 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.09
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2