ethyl 3-[(3-chlorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 658123
• 分子式: C22H23ClN4O3
• 平均质量: 426.89602
• 单一同位素质量: 426.1458683
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn2c1nccc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN4O3/c1-2-30-21(29)22(13-16-6-3-7-17(23)12-16)8-4-10-26(15-22)20(28)18-14-25-27-11-5-9-24-19(18)27/h3,5-7,9,11-12,14H,2,4,8,10,13,15H2,1H3
• InChIKey: PKTVBOVVJWMOGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4211133
• LogD (pH = 7.4): 3.4211168
• Log P: 3.4211168
• 摩尔折射率: 124.3928 cm^3
• 极化性: 43.341698 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.59
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4