4-bromo-5-tert-butyl-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 124723
• 分子式: C14H15BrN2O2
• 平均质量: 323.1851
• 单一同位素质量: 322.03168973
• SMILES: n1(nc(c(c1C(C)(C)C)Br)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1nn(c(c1Br)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C14H15BrN2O2/c1-14(2,3)12-10(15)11(13(18)19)16-17(12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,18,19)
• InChIKey: SFTJLOFNILMWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-5-tert-butyl-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylic acid
• 别名: 4-bromo-5-(tert-butyl)-1-phenyl-1H-pyrazole-3-carboxylic acid

登记号

• PubChem SID: 162219076
• PubChem CID: 51052064

理论计算性质

• Acid pKa: 3.062112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9303718
• LogD (pH = 7.4): 0.86952794
• Log P: 4.3363075
• 极化性: 29.815483 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
• 摩尔折射率: 77.4701 cm^3