4,6-dimethyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 545820
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: c1(c2nc(no2)c2nnccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H11N5O2/c1-7-6-8(2)15-12(19)10(7)13-16-11(18-20-13)9-4-3-5-14-17-9/h3-6H,1-2H3,(H,15,19)
• InChIKey: LUESTOVSNFCQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.552032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9686753
• LogD (pH = 7.4): 0.9686494
• Log P: 0.9686774
• 摩尔折射率: 85.4373 cm^3
• 极化性: 26.946863 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.69
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 2