1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 123069
• 分子式: C11H14N4O2
• 平均质量: 234.25446
• 单一同位素质量: 234.11167571
• SMILES: c1(c2cc(n(n2)C)C(=O)O)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)O)C)C
• InChI: InChI=1S/C11H14N4O2/c1-6-10(7(2)14(3)12-6)8-5-9(11(16)17)15(4)13-8/h5H,1-4H3,(H,16,17)
• InChIKey: FKDWPYRTWAUSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxylic acid
• 别名: 1,1',3',5'-tetramethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid; 1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxylic acid

登记号

• CAS号: 1170910-12-9
• MDL号: MFCD11501632
• PubChem SID: 162217422
• PubChem CID: 28284482

理论计算性质

• Acid pKa: 3.4187045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4411665
• LogD (pH = 7.4): -2.6616123
• Log P: 0.34077108
• 摩尔折射率: 85.5039 cm^3
• 极化性: 24.298595 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true