3-(5-{2-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 624955
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: n1(c(nc(n1)C)CCc1nc(no1)c1cnccc1)c1c(F)cccc1
• Canonical SMILES: Cc1nc(n(n1)c1ccccc1F)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H15FN6O/c1-12-21-16(25(23-12)15-7-3-2-6-14(15)19)8-9-17-22-18(24-26-17)13-5-4-10-20-11-13/h2-7,10-11H,8-9H2,1H3
• InChIKey: GWSPHYUMUDCBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{2-[2-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{2-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2959077
• LogD (pH = 7.4): 3.3018687
• Log P: 3.3019452
• 摩尔折射率: 105.4939 cm^3
• 极化性: 35.579735 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.6
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5