1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 703078
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n12c(nc(cc1N1CCC(c3nc(no3)c3ccccc3)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H22N6O/c1-14-13-19(27-18(22-14)12-15(2)24-27)26-10-8-17(9-11-26)21-23-20(25-28-21)16-6-4-3-5-7-16/h3-7,12-13,17H,8-11H2,1-2H3
• InChIKey: SXXZGICJDPLHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 2,5-dimethyl-7-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9250166
• LogD (pH = 7.4): 3.9253929
• Log P: 3.9253976
• 摩尔折射率: 128.9026 cm^3
• 极化性: 40.426495 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.2
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3