2-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridin-1-ium-1-olate

• ChemBase编号: 81233
• 分子式: C11H8N4O
• 平均质量: 212.20742
• 单一同位素质量: 212.0698109
• SMILES: [n+]1(c(c2cnccc2)[nH]c2ncccc12)[O-]
• Canonical SMILES: [O-][n+]1c([nH]c2c1cccn2)c1cccnc1
• InChI: InChI=1S/C11H8N4O/c16-15-9-4-2-6-13-10(9)14-11(15)8-3-1-5-12-7-8/h1-7H,(H,13,14)
• InChIKey: SOOCBIVUMLNSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridin-1-ium-1-olate
• IUPAC传统名: 2-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridin-1-ium-1-olate
• 别名: 2-pyridin-3-yl-3H-imidazo[4,5-b]pyridin-1-ium-1-olate

登记号

• MDL号: MFCD01566208
• PubChem SID: 162068352
• PubChem CID: 2777097

理论计算性质

• Acid pKa: 7.8378806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51299435
• LogD (pH = 7.4): 0.41081685
• Log P: 0.5460957
• 摩尔折射率: 68.6502 cm^3
• 极化性: 22.934258 Å^3
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true