5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 243777
• 分子式: C5H5F2N3O2
• 平均质量: 177.1089064
• 单一同位素质量: 177.03498286
• SMILES: c1(c(n(nn1)C)C(F)F)C(=O)O
• Canonical SMILES: FC(c1n(C)nnc1C(=O)O)F
• InChI: InChI=1S/C5H5F2N3O2/c1-10-3(4(6)7)2(5(11)12)8-9-10/h4H,1H3,(H,11,12)
• InChIKey: RMZYHRQIGZSXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 5-(difluoromethyl)-1-methyl-1,2,3-triazole-4-carboxylic acid
• 别名: 5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD22628374
• PubChem SID: 164299687
• PubChem CID: 71757344

理论计算性质

• Acid pKa: 2.9364412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1474843
• LogD (pH = 7.4): -3.1089263
• Log P: 0.37275237
• 摩尔折射率: 45.1641 cm^3
• 极化性: 12.221713 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.525

产品相关信息

• 纯度: 95%