3-[3-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase编号: 349062
• 分子式: C12H13N3O5
• 平均质量: 279.24872
• 单一同位素质量: 279.08552053
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)CCC(=O)O
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C12H13N3O5/c1-20-9-6-7(2-3-8(9)16)11-13-14-12(19)15(11)5-4-10(17)18/h2-3,6,16H,4-5H2,1H3,(H,14,19)(H,17,18)
• InChIKey: QCNNAOCWASWRHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4200912
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.296652
• LogD (pH = 7.4): -2.6303184
• Log P: 0.7717515
• 摩尔折射率: 67.9609 cm^3
• 极化性: 25.675835 Å^3
• 极化表面积: 111.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.75
• LOG S: -1.88
• 极化表面积: 117.44 Å^2
• 可自由旋转的化学键: 5