5-tert-butyl-1-(4-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 281130
• 分子式: C13H13ClFN3O2
• 平均质量: 297.7126232
• 单一同位素质量: 297.06803257
• SMILES: n1(nnc(c1C(C)(C)C)C(=O)O)c1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)n1nnc(c1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H13ClFN3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-5-4-7(14)6-8(9)15/h4-6H,1-3H3,(H,19,20)
• InChIKey: UTDIPLKUMSCHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-1-(4-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 5-tert-butyl-1-(4-chloro-2-fluorophenyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 5-tert-butyl-1-(4-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD13464085
• PubChem SID: 180666661
• PubChem CID: 43142111

理论计算性质

• Acid pKa: 2.8320312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3201228
• LogD (pH = 7.4): 0.44194064
• Log P: 3.9334257
• 摩尔折射率: 73.2255 cm^3
• 极化性: 27.798899 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: 152 - 154°C
• 疏水性(logP): 3.979

产品相关信息

• 纯度: 95%