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

• ChemBase编号: 587354
• 分子式: C16H12F2N6O
• 平均质量: 342.3028864
• 单一同位素质量: 342.10406547
• SMILES: n12c(nc(cc1NCc1nc(c3c(F)cccc3F)on1)C)ccn2
• Canonical SMILES: Cc1cc(NCc2noc(n2)c2c(F)cccc2F)n2c(n1)ccn2
• InChI: InChI=1S/C16H12F2N6O/c1-9-7-14(24-13(21-9)5-6-20-24)19-8-12-22-16(25-23-12)15-10(17)3-2-4-11(15)18/h2-7,19H,8H2,1H3
• InChIKey: HJDSILZTZGIOSM-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}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methylpyrazolo[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): 2.8389485
• LogD (pH = 7.4): 2.8389971
• Log P: 2.8389978
• 摩尔折射率: 108.086 cm^3
• 极化性: 31.588213 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: 1.87
• LOG S: -3.29
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4