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

• ChemBase编号: 489691
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n12c(nc(cc1NCc1nnc(o1)CC)c1ccccc1)ccn2
• Canonical SMILES: CCc1nnc(o1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H16N6O/c1-2-16-21-22-17(24-16)11-18-15-10-13(12-6-4-3-5-7-12)20-14-8-9-19-23(14)15/h3-10,18H,2,11H2,1H3
• InChIKey: DLCAPCJJCQRAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpyrazolo[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): 1.8507587
• LogD (pH = 7.4): 1.8507968
• Log P: 1.8507973
• 摩尔折射率: 101.9177 cm^3
• 极化性: 34.615166 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: 2.27
• LOG S: -3.48
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5