5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine

• ChemBase编号: 605860
• 分子式: C19H14FN5O
• 平均质量: 347.3457632
• 单一同位素质量: 347.11823831
• SMILES: n1c(noc1c1cnc(NCc2ccncc2)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)c1ccc(nc1)NCc1ccncc1
• InChI: InChI=1S/C19H14FN5O/c20-16-4-2-1-3-15(16)18-24-19(26-25-18)14-5-6-17(23-12-14)22-11-13-7-9-21-10-8-13/h1-10,12H,11H2,(H,22,23)
• InChIKey: IXOMWDMHSGGOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.428188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.565114
• LogD (pH = 7.4): 3.7853205
• Log P: 3.788584
• 摩尔折射率: 118.2093 cm^3
• 极化性: 36.429165 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.4
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5