ethyl 4-(2-phenylethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 555419
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C23H26N4O3/c1-2-30-22(29)23(10-9-18-7-4-3-5-8-18)11-15-26(16-12-23)21(28)19-17-25-27-14-6-13-24-20(19)27/h3-8,13-14,17H,2,9-12,15-16H2,1H3
• InChIKey: KVZWPAQOGCPRBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1057298
• LogD (pH = 7.4): 3.1057332
• Log P: 3.1057334
• 摩尔折射率: 124.343 cm^3
• 极化性: 43.284515 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -5.05
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5