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

• ChemBase编号: 466834
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nc(cc1NCCc1nc(no1)CC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCc1noc(n1)CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-3-16-22-19(26-24-16)9-10-20-17-12-15(14-7-5-4-6-8-14)21-18-11-13(2)23-25(17)18/h4-8,11-12,20H,3,9-10H2,1-2H3
• InChIKey: CJYBBEPRCKDQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-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): 3.5852091
• LogD (pH = 7.4): 3.5855305
• Log P: 3.5855346
• 摩尔折射率: 111.0828 cm^3
• 极化性: 38.140923 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: 3.03
• LOG S: -4.33
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6