2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-(1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 845702
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: c12c([nH]cn1)CCN(c1cc(c3ncon3)ccn1)C2
• Canonical SMILES: o1cnc(n1)c1ccnc(c1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H12N6O/c1-3-14-12(5-9(1)13-17-8-20-18-13)19-4-2-10-11(6-19)16-7-15-10/h1,3,5,7-8H,2,4,6H2,(H,15,16)
• InChIKey: OUGKURWOBJFQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-(1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-(1,2,4-oxadiazol-3-yl)pyridine
• 别名: 5-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.035461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20434901
• LogD (pH = 7.4): 1.0581038
• Log P: 1.1195577
• 摩尔折射率: 85.0131 cm^3
• 极化性: 27.110022 Å^3
• 极化表面积: 83.73 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: 0.25
• LOG S: -2.67
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2