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

• ChemBase编号: 591956
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n12c(nc(cc1NCc1nc(on1)c1ccccc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2noc(n2)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C17H16N6O/c1-2-13-10-16(23-15(20-13)8-9-19-23)18-11-14-21-17(24-22-14)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3
• InChIKey: QEANOHMNOXRSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(5-phenyl-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): 3.193979
• LogD (pH = 7.4): 3.1940258
• Log P: 3.1940265
• 摩尔折射率: 112.2801 cm^3
• 极化性: 33.9511 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: 3.1
• LOG S: -4.18
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5