5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 266563
• 分子式: C13H10F3N3O2
• 平均质量: 297.2326096
• 单一同位素质量: 297.07251124
• SMILES: c1(c(n(nn1)c1cc(C(F)(F)F)ccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N3O2/c14-13(15,16)8-2-1-3-9(6-8)19-11(7-4-5-7)10(12(20)21)17-18-19/h1-3,6-7H,4-5H2,(H,20,21)
• InChIKey: CMHWCWFZBTYURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD10006870
• PubChem SID: 164322473
• PubChem CID: 24278259

理论计算性质

• Acid pKa: 3.0350852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7920342
• LogD (pH = 7.4): -0.24751285
• Log P: 3.2228007
• 摩尔折射率: 67.9777 cm^3
• 极化性: 24.84552 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 2.452

产品相关信息

• 纯度: 95%