methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate

• ChemBase编号: 121215
• 分子式: C6H9N3O3
• 平均质量: 171.15396
• 单一同位素质量: 171.06439116
• SMILES: n1c([nH]nc1CCC(=O)OC)O
• Canonical SMILES: COC(=O)CCc1n[nH]c(n1)O
• InChI: InChI=1S/C6H9N3O3/c1-12-5(10)3-2-4-7-6(11)9-8-4/h2-3H2,1H3,(H2,7,8,9,11)
• InChIKey: CLEQRSHTWUEVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate
• IUPAC传统名: methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate
• 别名: methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate

登记号

• PubChem SID: 162215568
• PubChem CID: 60177510

理论计算性质

• Acid pKa: 6.4355445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3930594
• LogD (pH = 7.4): -0.4543602
• Log P: 0.439057
• 摩尔折射率: 40.6605 cm^3
• 极化性: 15.166341 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true