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

• ChemBase编号: 409056
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)c1nc(no1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C15H15N5O2/c1-8-7-11(15(21)20(4)10(8)3)14-16-13(19-22-14)12-6-5-9(2)17-18-12/h5-7H,1-4H3
• InChIKey: OIRHUFLRUBSSNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4049748
• LogD (pH = 7.4): 1.4049919
• Log P: 1.4049921
• 摩尔折射率: 94.9255 cm^3
• 极化性: 30.539507 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 1.42
• LOG S: -2.58
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 2