2-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]quinoline-4-carboxylic acid

• ChemBase编号: 122207
• 分子式: C16H14BrN3O2
• 平均质量: 360.20526
• 单一同位素质量: 359.0269387
• SMILES: n1(nc(c(c1C)Br)C)Cc1nc2c(c(C(=O)O)c1)cccc2
• Canonical SMILES: OC(=O)c1cc(Cn2nc(c(c2C)Br)C)nc2c1cccc2
• InChI: InChI=1S/C16H14BrN3O2/c1-9-15(17)10(2)20(19-9)8-11-7-13(16(21)22)12-5-3-4-6-14(12)18-11/h3-7H,8H2,1-2H3,(H,21,22)
• InChIKey: HQQAXKANKIEYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carboxylic acid
• 别名: 2-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)quinoline-4-carboxylic acid

登记号

• PubChem SID: 162216560
• PubChem CID: 7018675

理论计算性质

• Acid pKa: 3.6348615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1917411
• LogD (pH = 7.4): -0.23305872
• Log P: 2.818805
• 摩尔折射率: 97.5933 cm^3
• 极化性: 33.7197 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true