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

• ChemBase编号: 337802
• 分子式: C17H15FN6O2
• 平均质量: 354.3384032
• 单一同位素质量: 354.12405197
• SMILES: n12c(nc(cc1NCc1nc(no1)COC)c1c(F)cccc1)ccn2
• Canonical SMILES: COCc1noc(n1)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C17H15FN6O2/c1-25-10-14-22-17(26-23-14)9-19-16-8-13(11-4-2-3-5-12(11)18)21-15-6-7-20-24(15)16/h2-8,19H,9-10H2,1H3
• InChIKey: NORSVZWVZGAXIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4624214
• LogD (pH = 7.4): 2.462457
• Log P: 2.4624574
• 摩尔折射率: 103.8348 cm^3
• 极化性: 35.09902 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6