2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 125014
• 分子式: C10H15ClN4O2
• 平均质量: 258.7047
• 单一同位素质量: 258.08835342
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1nc(Cl)ccc1=O)C
• InChI: InChI=1S/C10H15ClN4O2/c1-14(2)6-5-12-9(16)7-15-10(17)4-3-8(11)13-15/h3-4H,5-7H2,1-2H3,(H,12,16)
• InChIKey: YLOBNNLRSCQYAR-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-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-(2-(dimethylamino)ethyl)acetamide

登记号

• PubChem SID: 162219367
• PubChem CID: 52903193

理论计算性质

• Acid pKa: 14.533364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6121113
• LogD (pH = 7.4): -1.8636147
• Log P: -0.7239895
• 摩尔折射率: 66.4641 cm^3
• 极化性: 24.79231 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true