ethyl 2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetate

• ChemBase编号: 123214
• 分子式: C11H12N4O2
• 平均质量: 232.23858
• 单一同位素质量: 232.09602564
• SMILES: n1c(n[nH]c1CC(=O)OCC)c1cnccc1
• Canonical SMILES: CCOC(=O)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C11H12N4O2/c1-2-17-10(16)6-9-13-11(15-14-9)8-4-3-5-12-7-8/h3-5,7H,2,6H2,1H3,(H,13,14,15)
• InChIKey: JYEVIOYHVMLURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetate
• IUPAC传统名: ethyl 2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetate
• 别名: ethyl 2-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)acetate

登记号

• PubChem SID: 162217567
• PubChem CID: 1382023

理论计算性质

• Acid pKa: 10.113048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2284598
• LogD (pH = 7.4): 1.2343686
• Log P: 1.2352713
• 摩尔折射率: 72.4762 cm^3
• 极化性: 23.783035 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true