5,6-dimethyl-2-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 377205
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-13-12-16(20(27)22-14(13)2)19(26)21-10-11-24-18(25)9-8-17(23-24)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: CJZDRRCMHYLAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8783047
• LogD (pH = 7.4): 0.87821025
• Log P: 0.87830615
• 摩尔折射率: 104.5707 cm^3
• 极化性: 38.28031 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.38
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5