ethyl 4-[5-chloro-4-(diethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]benzoate

• ChemBase编号: 86397
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1(c2ccc(cc2)C(=O)OCC)c(=O)c(c(cn1)N(CC)CC)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)N(CC)CC
• InChI: InChI=1S/C17H20ClN3O3/c1-4-20(5-2)14-11-19-21(16(22)15(14)18)13-9-7-12(8-10-13)17(23)24-6-3/h7-11H,4-6H2,1-3H3
• InChIKey: NFHDXYKOISIWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-chloro-4-(diethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]benzoate
• IUPAC传统名: ethyl 4-[5-chloro-4-(diethylamino)-6-oxopyridazin-1-yl]benzoate
• 别名: ethyl 4-[5-chloro-4-(diethylamino)-6-oxopyridazin-1(6H)-yl]benzoate

登记号

• MDL号: MFCD02090402
• PubChem SID: 162073513
• PubChem CID: 2798732

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9946518
• LogD (pH = 7.4): 2.9949672
• Log P: 2.9949713
• 摩尔折射率: 95.3918 cm^3
• 极化性: 35.290073 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true