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

• ChemBase编号: 125012
• 分子式: C8H10ClN3O2
• 平均质量: 215.6369
• 单一同位素质量: 215.04615426
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C8H10ClN3O2/c1-11(2)8(14)5-12-7(13)4-3-6(9)10-12/h3-4H,5H2,1-2H3
• InChIKey: VTWKBHQWCVDYSU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219365
• PubChem CID: 52903187

理论计算性质

• Acid pKa: 15.679031
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5189579
• LogD (pH = 7.4): -0.5189579
• Log P: -0.5189579
• 摩尔折射率: 53.3417 cm^3
• 极化性: 19.623304 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true