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

• ChemBase编号: 667124
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1cc2n(n1)cccn2
• 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)19-17-20-24-13-6-14-27(20)25-19/h3-8,13-14,17H,2,9-12,15-16H2,1H3
• InChIKey: KZSCUUBCOVQXPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4915833
• LogD (pH = 7.4): 3.4915836
• Log P: 3.4915836
• 摩尔折射率: 123.971 cm^3
• 极化性: 43.284492 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: -5.13
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5