4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase编号: 122042
• 分子式: C11H8N2O3
• 平均质量: 216.19282
• 单一同位素质量: 216.05349213
• SMILES: n1c(c(=O)ccn1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(ccc1=O)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-9-6-7-13(12-10(9)11(15)16)8-4-2-1-3-5-8/h1-7H,(H,15,16)
• InChIKey: GNPMPJJBVVFDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC传统名: 4-oxo-1-phenylpyridazine-3-carboxylic acid
• 别名: 4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

登记号

• PubChem SID: 162216395
• PubChem CID: 1481296

理论计算性质

• Acid pKa: 3.4098992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27069393
• LogD (pH = 7.4): -1.051593
• Log P: 2.3487995
• 摩尔折射率: 67.2428 cm^3
• 极化性: 21.0507 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true