5,6-dimethyl-2-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 517328
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: n1(nc(c(cc1=O)C)C)Cc1nc(no1)c1nnccc1
• Canonical SMILES: Cc1cc(=O)n(nc1C)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H12N6O2/c1-8-6-12(20)19(17-9(8)2)7-11-15-13(18-21-11)10-4-3-5-14-16-10/h3-6H,7H2,1-2H3
• InChIKey: PZHZHDMZDCACMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48842946
• LogD (pH = 7.4): 0.4884312
• Log P: 0.48843122
• 摩尔折射率: 86.9924 cm^3
• 极化性: 27.867804 Å^3
• 极化表面积: 97.37 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: 7
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.36
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 3