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

• ChemBase编号: 622762
• 分子式: C18H14FN5O
• 平均质量: 335.3350632
• 单一同位素质量: 335.11823831
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(c2cn(nc2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1cnn(c1)C
• InChI: InChI=1S/C18H14FN5O/c1-24-11-14(10-21-24)16-7-4-13(9-20-16)18-22-17(23-25-18)8-12-2-5-15(19)6-3-12/h2-7,9-11H,8H2,1H3
• InChIKey: CWDVJVJAWKOIMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4628386
• LogD (pH = 7.4): 3.4630911
• Log P: 3.4630945
• 摩尔折射率: 112.8491 cm^3
• 极化性: 35.35272 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.92
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4