(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2-(ethylsulfanyl)pyridine-3-carboxylate

• ChemBase编号: 84652
• 分子式: C13H11Cl2N3O3S
• 平均质量: 360.21574
• 单一同位素质量: 358.98981759
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)COC(=O)c1c(nccc1)SCC
• Canonical SMILES: CCSc1ncccc1C(=O)OCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C13H11Cl2N3O3S/c1-2-22-11-8(4-3-5-16-11)13(20)21-7-18-12(19)10(15)9(14)6-17-18/h3-6H,2,7H2,1H3
• InChIKey: SKQKTWZMAGDLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2-(ethylsulfanyl)pyridine-3-carboxylate
• IUPAC传统名: (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-(ethylsulfanyl)pyridine-3-carboxylate
• 别名: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2-(ethylthio)nicotinate

登记号

• MDL号: MFCD00239024
• PubChem SID: 162071768
• PubChem CID: 2782336

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.165485
• LogD (pH = 7.4): 3.165604
• Log P: 3.1656055
• 摩尔折射率: 87.0773 cm^3
• 极化性: 32.798054 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true