3-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]propyl acetate

• ChemBase编号: 644257
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: c1c(=O)n(ncc1N(C)C)CCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C11H17N3O3/c1-9(15)17-6-4-5-14-11(16)7-10(8-12-14)13(2)3/h7-8H,4-6H2,1-3H3
• InChIKey: AAKHHOFTTGWLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]propyl acetate
• IUPAC传统名: 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propyl acetate
• 别名: 3-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]propyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58669156
• LogD (pH = 7.4): -0.5866905
• Log P: -0.5866904
• 摩尔折射率: 64.861 cm^3
• 极化性: 23.918985 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.25
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6