2-{3-[4-(methylsulfanyl)phenyl]-6-oxo-1,6-dihydropyridazin-1-yl}acetic acid

• ChemBase编号: 124602
• 分子式: C13H12N2O3S
• 平均质量: 276.31098
• 单一同位素质量: 276.05686325
• SMILES: n1(nc(ccc1=O)c1ccc(SC)cc1)CC(=O)O
• Canonical SMILES: CSc1ccc(cc1)c1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C13H12N2O3S/c1-19-10-4-2-9(3-5-10)11-6-7-12(16)15(14-11)8-13(17)18/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: XKYGGXKBSZMAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(methylsulfanyl)phenyl]-6-oxo-1,6-dihydropyridazin-1-yl}acetic acid
• IUPAC传统名: {3-[4-(methylsulfanyl)phenyl]-6-oxopyridazin-1-yl}acetic acid
• 别名: 2-(3-(4-(methylthio)phenyl)-6-oxopyridazin-1(6H)-yl)acetic acid

登记号

• PubChem SID: 162218955
• PubChem CID: 51052026

理论计算性质

• Acid pKa: 3.3930917
• 质子供体: 1
• LogD (pH = 5.5): -0.4044197
• LogD (pH = 7.4): -1.7148924
• Log P: 1.6897591
• 摩尔折射率: 74.4436 cm^3
• 极化性: 27.757172 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4