4-benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 92096
• 分子式: C11H11N3O3
• 平均质量: 233.22334
• 单一同位素质量: 233.08004123
• SMILES: n1c(n(Cc2ccccc2)c(=O)n1C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C11H11N3O3/c1-13-11(17)14(9(12-13)10(15)16)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: MPUGNJGGFZXMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 4-benzyl-1-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
• 别名: 4-Benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid; 4-Benzyl-4,5-dihydro-1-methyl-5-oxo-1H-1,2,4-triazole-3-carboxylic acid

登记号

• MDL号: MFCD09787514
• PubChem SID: 162078794
• PubChem CID: 26967590

理论计算性质

• Acid pKa: 2.8452046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0297916
• LogD (pH = 7.4): -1.9187685
• Log P: 1.571561
• 摩尔折射率: 59.3665 cm^3
• 极化性: 22.463663 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true