2-{3-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}acetic acid

• ChemBase编号: 522957
• 分子式: C12H13N3O4
• 平均质量: 263.24932
• 单一同位素质量: 263.09060591
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1CC(=O)O
• InChI: InChI=1S/C12H13N3O4/c1-19-9-4-2-8(3-5-9)6-10-13-14-12(18)15(10)7-11(16)17/h2-5H,6-7H2,1H3,(H,14,18)(H,16,17)
• InChIKey: ANIJIUQIYRLMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}acetic acid
• IUPAC传统名: {3-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}acetic acid
• 别名: [3-(4-methoxybenzyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4170809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2527643
• LogD (pH = 7.4): -2.5803423
• Log P: 0.8184695
• 摩尔折射率: 65.332 cm^3
• 极化性: 25.017366 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.22
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 5