2-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 436992
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: c1(c2nc(no2)c2ncccc2)[nH]nc2c1CCC2
• Canonical SMILES: c1ccc(nc1)c1noc(n1)c1[nH]nc2c1CCC2
• InChI: InChI=1S/C13H11N5O/c1-2-7-14-10(5-1)12-15-13(19-18-12)11-8-4-3-6-9(8)16-17-11/h1-2,5,7H,3-4,6H2,(H,16,17)
• InChIKey: SFCZVAZOKXYDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.734357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4154289
• LogD (pH = 7.4): 2.413552
• Log P: 2.4155025
• 摩尔折射率: 90.6802 cm^3
• 极化性: 26.564632 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.55
• LOG S: -2.37
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2