1-(3-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase编号: 122044
• 分子式: C11H7ClN2O3
• 平均质量: 250.63788
• 单一同位素质量: 250.01451977
• SMILES: n1c(c(=O)ccn1c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)n1ccc(=O)c(n1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O3/c12-7-2-1-3-8(6-7)14-5-4-9(15)10(13-14)11(16)17/h1-6H,(H,16,17)
• InChIKey: QABLUNAOVCIREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC传统名: 1-(3-chlorophenyl)-4-oxopyridazine-3-carboxylic acid
• 别名: 1-(3-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

登记号

• PubChem SID: 162216397
• PubChem CID: 1481308

理论计算性质

• Acid pKa: 3.1221876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6028129
• LogD (pH = 7.4): -0.5053142
• Log P: 2.9528441
• 摩尔折射率: 72.0476 cm^3
• 极化性: 22.984896 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