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

• ChemBase编号: 687424
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2c(F)cccc2)ccc1
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ccccc1F
• InChI: InChI=1S/C19H15FN4O/c1-13-21-19(23-25-13)12-24-10-9-18(22-24)15-6-4-5-14(11-15)16-7-2-3-8-17(16)20/h2-11H,12H2,1H3
• InChIKey: ZBIKWAQMFABDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[3-(2-fluorophenyl)phenyl]-1H-pyrazol-1-yl}methyl)-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-({3-[3-(2-fluorophenyl)phenyl]pyrazol-1-yl}methyl)-5-methyl-1,2,4-oxadiazole
• 别名: 3-{[3-(2'-fluoro-3-biphenylyl)-1H-pyrazol-1-yl]methyl}-5-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.388487
• LogD (pH = 7.4): 4.3885813
• Log P: 4.3885827
• 摩尔折射率: 104.2583 cm^3
• 极化性: 36.90783 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.86
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4