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

• ChemBase编号: 845580
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n12c(nc(cc1NCc1nc(no1)CC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCc1noc(n1)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-3-15-21-18(25-23-15)11-19-16-10-14(13-7-5-4-6-8-13)20-17-9-12(2)22-24(16)17/h4-10,19H,3,11H2,1-2H3
• InChIKey: YKWPPWVYGCAJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-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): 3.394432
• LogD (pH = 7.4): 3.39475
• Log P: 3.3947542
• 摩尔折射率: 106.3834 cm^3
• 极化性: 36.37635 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: 2.73
• LOG S: -3.97
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5