1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 865056
• 分子式: C12H9N5O2
• 平均质量: 255.23216
• 单一同位素质量: 255.07562455
• SMILES: c1(nc(on1)Cn1c(=O)cccc1)c1nnccc1
• Canonical SMILES: O=c1ccccn1Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C12H9N5O2/c18-11-5-1-2-7-17(11)8-10-14-12(16-19-10)9-4-3-6-13-15-9/h1-7H,8H2
• InChIKey: CKZSGAOBBBQHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5421857
• LogD (pH = 7.4): 0.5421874
• Log P: 0.54218745
• 摩尔折射率: 80.2432 cm^3
• 极化性: 25.041998 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.36
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3