3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

• ChemBase编号: 122034
• 分子式: C6H7N3O4
• 平均质量: 185.13748
• 单一同位素质量: 185.04365572
• SMILES: [nH]1c(=O)c(nnc1O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc([nH]c1=O)O
• InChI: InChI=1S/C6H7N3O4/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)
• InChIKey: FTUSGQKLNKHJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
• IUPAC传统名: 3-(3-hydroxy-5-oxo-4H-1,2,4-triazin-6-yl)propanoic acid
• 别名: 3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

登记号

• PubChem SID: 162216387
• PubChem CID: 1241352

理论计算性质

• Acid pKa: 3.7329435
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4202833
• LogD (pH = 7.4): -4.8074923
• Log P: -0.6176052
• 摩尔折射率: 39.9266 cm^3
• 极化性: 15.000528 Å^3
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true