2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 278230
• 分子式: C8H8BrF3N2O2
• 平均质量: 301.0605296
• 单一同位素质量: 299.97212417
• SMILES: n1(nc(c(c1C)Br)C(F)(F)F)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C)Br)C(F)(F)F)C
• InChI: InChI=1S/C8H8BrF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
• InChIKey: DJOJMQVILNQNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• 别名: 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

登记号

• MDL号: MFCD03419689
• PubChem SID: 164334140
• PubChem CID: 17024731

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 2.7922466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.031783357
• LogD (pH = 7.4): -0.8148222
• Log P: 2.679866
• 摩尔折射率: 63.9141 cm^3
• 极化性: 19.674698 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3

分子性质

理化性质

• 疏水性(logP): 2.359

产品相关信息

• 纯度: 95%