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

• ChemBase编号: 282926
• 分子式: C8H10F2N2O2
• 平均质量: 204.1740064
• 单一同位素质量: 204.07103401
• SMILES: c1(c(c(nn1CC)C)C(=O)O)C(F)F
• Canonical SMILES: CCn1nc(c(c1C(F)F)C(=O)O)C
• InChI: InChI=1S/C8H10F2N2O2/c1-3-12-6(7(9)10)5(8(13)14)4(2)11-12/h7H,3H2,1-2H3,(H,13,14)
• InChIKey: FKMBFUPWRGRSII-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22369999
• PubChem SID: 180668457
• PubChem CID: 72127189

理论计算性质

• Acid pKa: 3.1767604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4967389
• LogD (pH = 7.4): -2.602597
• Log P: 0.6750769
• 摩尔折射率: 56.5192 cm^3
• 极化性: 16.422472 Å^3
• 极化表面积: 55.12 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: 134 - 136°C
• 疏水性(logP): 0.654

产品相关信息

• 纯度: 95%