3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 118686
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1cc([nH]n1)C(=O)O
• Canonical SMILES: Cc1nn(c(c1c1n[nH]c(c1)C(=O)O)C)c1ccccc1
• InChI: InChI=1S/C15H14N4O2/c1-9-14(12-8-13(15(20)21)17-16-12)10(2)19(18-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,16,17)(H,20,21)
• InChIKey: OPVDRIOAZSEKCF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03030175
• PubChem SID: 162098619
• PubChem CID: 664981

理论计算性质

• Acid pKa: 3.5268664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2984496
• LogD (pH = 7.4): -1.0744983
• Log P: 2.0673428
• 摩尔折射率: 79.7462 cm^3
• 极化性: 31.03013 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: 2.243

产品相关信息

• 纯度: 95+%