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

• ChemBase编号: 83534
• 分子式: C12H9N5O
• 平均质量: 239.23276
• 单一同位素质量: 239.08070993
• SMILES: n1c(c2cc[n+](cc2)[O-])[nH]nc1c1ccncc1
• Canonical SMILES: [O-][n+]1ccc(cc1)c1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C12H9N5O/c18-17-7-3-10(4-8-17)12-14-11(15-16-12)9-1-5-13-6-2-9/h1-8H,(H,14,15,16)
• InChIKey: XFBYAXNMWATQGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00662945
• PubChem SID: 162070651
• PubChem CID: 2780465

理论计算性质

• Acid pKa: 11.040427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24861518
• LogD (pH = 7.4): 0.24968697
• Log P: 0.24979846
• 摩尔折射率: 88.8079 cm^3
• 极化性: 25.464464 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true