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

• ChemBase编号: 122227
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(c(cn(n1)c1ccccc1)C(=O)O)c1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)c1nn(cc1C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C15H14N4O2/c1-10-12(8-18(2)16-10)14-13(15(20)21)9-19(17-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)
• InChIKey: CVJXYPQXTLEFPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216580
• PubChem CID: 16394842

理论计算性质

• Acid pKa: 3.3959017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17715316
• LogD (pH = 7.4): -1.1051396
• Log P: 2.0622056
• 摩尔折射率: 89.935 cm^3
• 极化性: 31.027586 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true