5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282932
• 分子式: C6H6F2N2O2
• 平均质量: 176.1208464
• 单一同位素质量: 176.03973388
• SMILES: c1(c(c(n[nH]1)C)C(=O)O)C(F)F
• Canonical SMILES: FC(c1[nH]nc(c1C(=O)O)C)F
• InChI: InChI=1S/C6H6F2N2O2/c1-2-3(6(11)12)4(5(7)8)10-9-2/h5H,1H3,(H,9,10)(H,11,12)
• InChIKey: VCVMMDKNWZFRIP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21602446
• PubChem SID: 180668463
• PubChem CID: 66583757

理论计算性质

• Acid pKa: 3.2064142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9731374
• LogD (pH = 7.4): -3.0821178
• Log P: 0.13640602
• 摩尔折射率: 36.5546 cm^3
• 极化性: 12.93816 Å^3
• 极化表面积: 65.98 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): 0.401

产品相关信息

• 纯度: 95%