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

• ChemBase编号: 440409
• 分子式: C17H15FN6O
• 平均质量: 338.3390032
• 单一同位素质量: 338.12913735
• SMILES: n12c(nc(cc1NCc1nc(no1)c1c(F)cccc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1onc(n1)c1ccccc1F)C
• InChI: InChI=1S/C17H15FN6O/c1-10-7-14(24-15(20-10)8-11(2)22-24)19-9-16-21-17(23-25-16)12-5-3-4-6-13(12)18/h3-8,19H,9H2,1-2H3
• InChIKey: RTQOIRRDJJNOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-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): 2.8923714
• LogD (pH = 7.4): 2.8927503
• Log P: 2.892755
• 摩尔折射率: 112.5869 cm^3
• 极化性: 33.57878 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: 2.98
• LOG S: -4.21
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4