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

• ChemBase编号: 768856
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1nc(on1)C1CC1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCc1noc(n1)C1CC1)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-12-13(2)24-26-18(21-11-17-23-20(27-25-17)15-8-9-15)10-16(22-19(12)26)14-6-4-3-5-7-14/h3-7,10,15,21H,8-9,11H2,1-2H3
• InChIKey: QZOQKQAHOIQBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-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): 3.9605162
• LogD (pH = 7.4): 3.960785
• Log P: 3.9607882
• 摩尔折射率: 114.1969 cm^3
• 极化性: 39.250378 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: 2.64
• LOG S: -4.08
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5