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

• ChemBase编号: 31495
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c(n(nc1C)C(C)C)C)c1cc([nH]n1)C(=O)O
• Canonical SMILES: CC(n1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C)C
• InChI: InChI=1S/C12H16N4O2/c1-6(2)16-8(4)11(7(3)15-16)9-5-10(12(17)18)14-13-9/h5-6H,1-4H3,(H,13,14)(H,17,18)
• InChIKey: YLRUIZVZRUFWDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07791993
• PubChem SID: 160994802
• PubChem CID: 6501003

理论计算性质

• Acid pKa: 3.571014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5865966
• LogD (pH = 7.4): -1.9590839
• Log P: 1.0773848
• 摩尔折射率: 79.4553 cm^3
• 极化性: 26.213663 Å^3
• 极化表面积: 83.8 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

• 分配系数: 1.392

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%