6-methyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 573053
• 分子式: C14H10N6O2
• 平均质量: 294.2682
• 单一同位素质量: 294.08652359
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c2onc(n2)c2ccc(nn2)C)c([nH]c1=O)C
• InChI: InChI=1S/C14H10N6O2/c1-7-3-4-11(19-18-7)12-17-14(22-20-12)10-5-9(6-15)13(21)16-8(10)2/h3-5H,1-2H3,(H,16,21)
• InChIKey: OQSHNFYVPXKNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.3934317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66542304
• LogD (pH = 7.4): 0.4025579
• Log P: 0.67047817
• 摩尔折射率: 90.7253 cm^3
• 极化性: 28.58449 Å^3
• 极化表面积: 117.59 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: 7
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.07
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 2