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

• ChemBase编号: 716006
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: n12c(nc(cc1NCCc1nc(on1)c1ccccc1)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1onc(n1)CCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C22H18N6O/c1-3-7-16(8-4-1)18-15-21(28-20(25-18)12-14-24-28)23-13-11-19-26-22(29-27-19)17-9-5-2-6-10-17/h1-10,12,14-15,23H,11,13H2
• InChIKey: VYOHHGHHRQTYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-phenyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-phenyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]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): 4.579137
• LogD (pH = 7.4): 4.579176
• Log P: 4.5791764
• 摩尔折射率: 132.5253 cm^3
• 极化性: 43.07298 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.6
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6