1-(4-bromophenyl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 257069
• 分子式: C11H7BrF2N2O2
• 平均质量: 317.0862864
• 单一同位素质量: 315.96589591
• SMILES: c1(c(cnn1c1ccc(cc1)Br)C(=O)O)C(F)F
• Canonical SMILES: Brc1ccc(cc1)n1ncc(c1C(F)F)C(=O)O
• InChI: InChI=1S/C11H7BrF2N2O2/c12-6-1-3-7(4-2-6)16-9(10(13)14)8(5-15-16)11(17)18/h1-5,10H,(H,17,18)
• InChIKey: YQUBAYCPIYXGMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099572
• PubChem SID: 164312979
• PubChem CID: 39869815

理论计算性质

• Acid pKa: 3.329445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63823575
• LogD (pH = 7.4): -0.62552756
• Log P: 2.794489
• 摩尔折射率: 64.2602 cm^3
• 极化性: 24.158232 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

• 疏水性(logP): 3.124

产品相关信息

• 纯度: 95%