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

• ChemBase编号: 120984
• 分子式: C12H15BrN4O2
• 平均质量: 327.1771
• 单一同位素质量: 326.03783774
• SMILES: c1(c2c(c([nH]n2)C(=O)O)Br)c(n(nc1C)C(C)C)C
• Canonical SMILES: CC(n1nc(c(c1C)c1n[nH]c(c1Br)C(=O)O)C)C
• InChI: InChI=1S/C12H15BrN4O2/c1-5(2)17-7(4)8(6(3)16-17)10-9(13)11(12(18)19)15-14-10/h5H,1-4H3,(H,14,15)(H,18,19)
• InChIKey: FTSIDGWRHXBQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 4-bromo-5-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-2H-pyrazole-3-carboxylic acid
• 别名: 4-bromo-1'-isopropyl-3',5'-dimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid

登记号

• PubChem SID: 162215337
• PubChem CID: 60174858

理论计算性质

• Acid pKa: 3.4819684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08462504
• LogD (pH = 7.4): -1.2152278
• Log P: 1.8310988
• 摩尔折射率: 87.0781 cm^3
• 极化性: 29.081583 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true