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

• ChemBase编号: 567876
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: n12c(nc(cc1NCc1nc(no1)C1CC1)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCc2onc(n2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H15FN6O/c19-13-4-2-1-3-12(13)14-9-16(25-15(22-14)7-8-21-25)20-10-17-23-18(24-26-17)11-5-6-11/h1-4,7-9,11,20H,5-6,10H2
• InChIKey: GGSWPDHVGMPRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(2-fluorophenyl)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): 3.4071884
• LogD (pH = 7.4): 3.407224
• Log P: 3.4072242
• 摩尔折射率: 104.7806 cm^3
• 极化性: 35.417168 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.65
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5