3-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 278231
• 分子式: C8H8BrF3N2O2
• 平均质量: 301.0605296
• 单一同位素质量: 299.97212417
• SMILES: c1(nn(c(c1Br)C)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)Br)C(F)(F)F
• InChI: InChI=1S/C8H8BrF3N2O2/c1-4-6(9)7(8(10,11)12)13-14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)
• InChIKey: WAWUNNWVIAVOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• 别名: 3-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

登记号

• MDL号: MFCD03419695
• PubChem SID: 164334141
• PubChem CID: 7018486

理论计算性质

• Acid pKa: 3.1462505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.020240275
• LogD (pH = 7.4): -1.1063571
• Log P: 2.3481147
• 摩尔折射率: 64.1196 cm^3
• 极化性: 19.675186 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.193

产品相关信息

• 纯度: 95%