3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 122226
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: c1(c(cn(n1)c1ccc(cc1)F)C(=O)O)c1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nn(cc1C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H15FN4O2/c1-3-20-8-13(10(2)18-20)15-14(16(22)23)9-21(19-15)12-6-4-11(17)5-7-12/h4-9H,3H2,1-2H3,(H,22,23)
• InChIKey: JUYPSWYUJCLWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
• 别名: 1'-ethyl-1-(4-fluorophenyl)-3'-methyl-1H,1'H-[3,4'-bipyrazole]-4-carboxylic acid

登记号

• PubChem SID: 162216579
• PubChem CID: 16394841

理论计算性质

• Acid pKa: 3.3932855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67668176
• LogD (pH = 7.4): -0.6056299
• Log P: 2.5670242
• 摩尔折射率: 94.9 cm^3
• 极化性: 32.53045 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true