N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 533660
• 分子式: C17H14F2N6O
• 平均质量: 356.3294664
• 单一同位素质量: 356.11971554
• SMILES: n12c(nc(cc1NCc1nc(c3c(F)cccc3F)on1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1noc(n1)c1c(F)cccc1F)C
• InChI: InChI=1S/C17H14F2N6O/c1-9-6-14(25-15(21-9)7-10(2)23-25)20-8-13-22-17(26-24-13)16-11(18)4-3-5-12(16)19/h3-7,20H,8H2,1-2H3
• InChIKey: JCVWGKTYBBBSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0393417
• LogD (pH = 7.4): 3.0397208
• Log P: 3.0397258
• 摩尔折射率: 112.6775 cm^3
• 极化性: 33.33549 Å^3
• 极化表面积: 81.14 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: 1
• Log P: 2.33
• LOG S: -3.79
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4