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

• ChemBase编号: 853533
• 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)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(n[nH]c1=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C12H13N3O4/c16-9-3-1-8(2-4-9)7-10-13-14-12(19)15(10)6-5-11(17)18/h1-4,16H,5-7H2,(H,14,19)(H,17,18)
• InChIKey: CXHHHMGUJNKWKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.040094
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.56148916
• LogD (pH = 7.4): -2.2300808
• Log P: 0.9095882
• 摩尔折射率: 65.5491 cm^3
• 极化性: 24.950108 Å^3
• 极化表面积: 102.23 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: 3
• Log P: 0.64
• LOG S: -1.09
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5