5,7-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 635619
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12c(C(=O)NC(c3nc(no3)CC(C)C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnn2c1nc(C)cc2C)C)C
• InChI: InChI=1S/C17H22N6O2/c1-9(2)6-14-21-17(25-22-14)12(5)20-16(24)13-8-18-23-11(4)7-10(3)19-15(13)23/h7-9,12H,6H2,1-5H3,(H,20,24)
• InChIKey: ZBRSWYLXNRXRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.481769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2415433
• LogD (pH = 7.4): 2.2415447
• Log P: 2.241548
• 摩尔折射率: 104.9404 cm^3
• 极化性: 34.491997 Å^3
• 极化表面积: 98.21 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5