6-chloro-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 125013
• 分子式: C10H12ClN3O2
• 平均质量: 241.67418
• 单一同位素质量: 241.06180432
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C10H12ClN3O2/c11-8-3-4-9(15)14(12-8)7-10(16)13-5-1-2-6-13/h3-4H,1-2,5-7H2
• InChIKey: HKNBBEGYDVNQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyridazin-3-one
• 别名: 6-chloro-2-(2-oxo-2-(pyrrolidin-1-yl)ethyl)pyridazin-3(2H)-one

登记号

• PubChem SID: 162219366
• PubChem CID: 52903119

理论计算性质

• Acid pKa: 15.613815
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11316047
• LogD (pH = 7.4): -0.11316047
• Log P: -0.11316047
• 摩尔折射率: 60.8827 cm^3
• 极化性: 22.557583 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