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

• ChemBase编号: 694445
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-4-16-22-18(26-24-16)11-20-17-10-15(14-8-6-5-7-9-14)21-19-12(2)13(3)23-25(17)19/h5-10,20H,4,11H2,1-3H3
• InChIKey: WJUQDUUETMCRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethyl-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): 3.8942893
• LogD (pH = 7.4): 3.8945577
• Log P: 3.894561
• 摩尔折射率: 111.4246 cm^3
• 极化性: 38.137363 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: 3.19
• LOG S: -4.46
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5