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

• ChemBase编号: 686935
• 分子式: C16H13FN6O
• 平均质量: 324.3124232
• 单一同位素质量: 324.11348729
• SMILES: n12c(nc(cc1NCc1nc(on1)C)c1c(F)cccc1)ccn2
• Canonical SMILES: Cc1onc(n1)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C16H13FN6O/c1-10-20-14(22-24-10)9-18-16-8-13(11-4-2-3-5-12(11)17)21-15-6-7-19-23(15)16/h2-8,18H,9H2,1H3
• InChIKey: STICCRYTGZGQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-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): 2.691991
• LogD (pH = 7.4): 2.6920266
• Log P: 2.692027
• 摩尔折射率: 97.3814 cm^3
• 极化性: 32.468147 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: 2.24
• LOG S: -3.48
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4