2-{5-[2-(1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyrimidine

• ChemBase编号: 783782
• 分子式: C15H10N6O
• 平均质量: 290.2795
• 单一同位素质量: 290.09160897
• SMILES: n1c(noc1c1c(c2ncc[nH]2)cccc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1noc(n1)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C15H10N6O/c1-2-5-11(10(4-1)12-18-8-9-19-12)15-20-14(21-22-15)13-16-6-3-7-17-13/h1-9H,(H,18,19)
• InChIKey: BJVXUZMJVWUMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• IUPAC传统名: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• 别名: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 12.356863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2778807
• LogD (pH = 7.4): 2.849172
• Log P: 2.86859
• 摩尔折射率: 122.1824 cm^3
• 极化性: 30.64463 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.04
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3