(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl thiophene-2-carboxylate

• ChemBase编号: 84653
• 分子式: C10H6Cl2N2O3S
• 平均质量: 305.13724
• 单一同位素质量: 303.94761842
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)COC(=O)c1cccs1
• Canonical SMILES: O=C(c1cccs1)OCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C10H6Cl2N2O3S/c11-6-4-13-14(9(15)8(6)12)5-17-10(16)7-2-1-3-18-7/h1-4H,5H2
• InChIKey: MCWSFSKEYSGTBM-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 thiophene-2-carboxylate
• IUPAC传统名: (4,5-dichloro-6-oxopyridazin-1-yl)methyl thiophene-2-carboxylate
• 别名: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl thiophene-2-carboxylate

登记号

• MDL号: MFCD00239023
• PubChem SID: 162071769
• PubChem CID: 2782337

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8204548
• LogD (pH = 7.4): 2.8204548
• Log P: 2.8204548
• 摩尔折射率: 68.2539 cm^3
• 极化性: 25.74678 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true