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

• ChemBase编号: 426734
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H13N5O2/c1-7-6-9(3)15-13(20)11(7)14-16-12(19-21-14)10-5-4-8(2)17-18-10/h4-6H,1-3H3,(H,15,20)
• InChIKey: QFQRLWSEWLUPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-[3-(6-methyl-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): 1.1693876
• LogD (pH = 7.4): 1.1693771
• Log P: 1.1694052
• 摩尔折射率: 90.0288 cm^3
• 极化性: 28.704647 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: 1.07
• LOG S: -2.18
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 2