5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 276470
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: c1(nn(c(n1)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1nc(nn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-2-9-12-10(11(15)16)13-14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,15,16)
• InChIKey: FYEYFUIBSCBRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
• 别名: 5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

登记号

• MDL号: MFCD12106553
• PubChem SID: 164332380
• PubChem CID: 43652519

理论计算性质

• Acid pKa: 2.773693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2244468
• LogD (pH = 7.4): -1.1009669
• Log P: 2.4521933
• 摩尔折射率: 59.5785 cm^3
• 极化性: 22.478168 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145 - 147°C
• 疏水性(logP): 2.202

产品相关信息

• 纯度: 95%