2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 125011
• 分子式: C6H6ClN3O2
• 平均质量: 187.58374
• 单一同位素质量: 187.01485413
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C6H6ClN3O2/c7-4-1-2-6(12)10(9-4)3-5(8)11/h1-2H,3H2,(H2,8,11)
• InChIKey: ZBYDKTYKSJIFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)acetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)acetamide

登记号

• PubChem SID: 162219364
• PubChem CID: 52903163

理论计算性质

• Acid pKa: 14.569774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9663101
• LogD (pH = 7.4): -0.96631
• Log P: -0.9663101
• 摩尔折射率: 43.5483 cm^3
• 极化性: 16.000793 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true