1-(4-bromo-2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 123657
• 分子式: C11H8BrFN2O2
• 平均质量: 299.0958232
• 单一同位素质量: 297.97531773
• SMILES: n1(c(c(cn1)C(=O)O)C)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H8BrFN2O2/c1-6-8(11(16)17)5-14-15(6)10-3-2-7(12)4-9(10)13/h2-5H,1H3,(H,16,17)
• InChIKey: VWXRGCGCOCJEQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218010
• PubChem CID: 45493243

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.2515628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5857588
• LogD (pH = 7.4): -0.61091244
• Log P: 2.8276632
• 摩尔折射率: 64.6648 cm^3
• 极化性: 24.175663 Å^3
• 极化表面积: 55.12 Å^2