2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 833766
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H20N4O2/c1-18(2)16(22)12-20-15(21)9-14(10-17-20)19(3)11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3
• InChIKey: VDHXGEOJLCIPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.681138
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4451921
• LogD (pH = 7.4): 0.44519234
• Log P: 0.44519237
• 摩尔折射率: 86.8646 cm^3
• 极化性: 32.05758 Å^3
• 极化表面积: 56.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.98
• 极化表面积: 58.44 Å^2