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

• ChemBase编号: 719580
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nc(cc1NC(c1nc(no1)CC)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CCc1noc(n1)C(Nc1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-4-16-22-19(26-24-16)13(3)20-18-11-15(14-8-6-5-7-9-14)21-17-10-12(2)23-25(17)18/h5-11,13,20H,4H2,1-3H3
• InChIKey: MODDGLFRTZJOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(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): 3.9189286
• LogD (pH = 7.4): 3.919246
• Log P: 3.91925
• 摩尔折射率: 110.8773 cm^3
• 极化性: 38.21802 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: 3.08
• LOG S: -4.37
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5