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

• ChemBase编号: 709613
• 分子式: C12H9N5O2
• 平均质量: 255.23216
• 单一同位素质量: 255.07562455
• SMILES: n1c(c2c(=O)cc([nH]c2)C)onc1c1nnccc1
• Canonical SMILES: O=c1cc(C)[nH]cc1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C12H9N5O2/c1-7-5-10(18)8(6-13-7)12-15-11(17-19-12)9-3-2-4-14-16-9/h2-6H,1H3,(H,13,18)
• InChIKey: IQWYNZQCYBRJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.162516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8968404
• LogD (pH = 7.4): 0.896835
• Log P: 0.89684224
• 摩尔折射率: 80.7264 cm^3
• 极化性: 25.114674 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: -0.39
• LOG S: -1.03
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 2