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

• ChemBase编号: 422636
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c(c2c(=O)[nH]c(cc2)C(C)C)onc1c1nnccc1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H13N5O2/c1-8(2)10-6-5-9(13(20)16-10)14-17-12(19-21-14)11-4-3-7-15-18-11/h3-8H,1-2H3,(H,16,20)
• InChIKey: KLZIESZXKYMHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.211726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.608097
• LogD (pH = 7.4): 1.6080382
• Log P: 1.6080995
• 摩尔折射率: 90.1509 cm^3
• 极化性: 28.780727 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 0.9
• LOG S: -2.04
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3