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

• ChemBase编号: 472147
• 分子式: C16H13FN6O
• 平均质量: 324.3124232
• 单一同位素质量: 324.11348729
• SMILES: n12c(nc(cc1NCc1nnc(o1)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2nnc(o2)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H13FN6O/c1-10-21-22-16(24-10)9-18-15-8-13(11-2-4-12(17)5-3-11)20-14-6-7-19-23(14)15/h2-8,18H,9H2,1H3
• InChIKey: RKCDYOMYSWLAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazolo[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): 1.2929245
• LogD (pH = 7.4): 1.2929629
• Log P: 1.2929634
• 摩尔折射率: 97.5072 cm^3
• 极化性: 32.46023 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: 1.67
• LOG S: -2.99
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4