2-fluoro-4-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}phenol

• ChemBase编号: 648490
• 分子式: C13H9FN4O2
• 平均质量: 272.2345632
• 单一同位素质量: 272.07095377
• SMILES: c1(nc(on1)Cc1cc(c(cc1)O)F)c1nnccc1
• Canonical SMILES: Oc1ccc(cc1F)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H9FN4O2/c14-9-6-8(3-4-11(9)19)7-12-16-13(18-20-12)10-2-1-5-15-17-10/h1-6,19H,7H2
• InChIKey: LWGRNATUELZAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}phenol
• IUPAC传统名: 2-fluoro-4-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}phenol
• 别名: 2-fluoro-4-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.221423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.047521
• LogD (pH = 7.4): 1.9876242
• Log P: 2.048343
• 摩尔折射率: 80.7795 cm^3
• 极化性: 25.653202 Å^3
• 极化表面积: 84.93 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: 1.5
• LOG S: -1.89
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 3