4-[1-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase编号: 323307
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1(c(nc(n1)C)CCCC(=O)O)c1c(c(ccc1)C)C
• Canonical SMILES: OC(=O)CCCc1nc(nn1c1cccc(c1C)C)C
• InChI: InChI=1S/C15H19N3O2/c1-10-6-4-7-13(11(10)2)18-14(16-12(3)17-18)8-5-9-15(19)20/h4,6-7H,5,8-9H2,1-3H3,(H,19,20)
• InChIKey: UFOVTSITRKBHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC传统名: 4-[2-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]butanoic acid
• 别名: 4-[1-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanoic acid

理论计算性质

JChem

• Acid pKa: 4.1802144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9230213
• LogD (pH = 7.4): 0.1951554
• Log P: 3.262342
• 摩尔折射率: 78.2356 cm^3
• 极化性: 29.68708 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.17
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5