1-[(4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 259429
• 分子式: C12H11FN2O3
• 平均质量: 250.2257432
• 单一同位素质量: 250.07537044
• SMILES: N1=C(C(=O)O)CCC(=O)N1Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c13-9-3-1-8(2-4-9)7-15-11(16)6-5-10(14-15)12(17)18/h1-4H,5-7H2,(H,17,18)
• InChIKey: DATJEUAWIDGGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 1-[(4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD08442496
• PubChem SID: 164315339
• PubChem CID: 16769315

理论计算性质

• Acid pKa: 2.9454675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8838646
• LogD (pH = 7.4): -1.8525721
• Log P: 1.6281457
• 摩尔折射率: 60.888 cm^3
• 极化性: 22.897203 Å^3
• 极化表面积: 69.97 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

• 熔点: 190 - 192°C
• 疏水性(logP): 2.07

产品相关信息

• 纯度: 95%