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

• ChemBase编号: 738946
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C24H28N4O3/c1-2-31-23(30)24(12-6-11-19-9-4-3-5-10-19)13-7-15-27(18-24)22(29)20-17-21-25-14-8-16-28(21)26-20/h3-5,8-10,14,16-17H,2,6-7,11-13,15,18H2,1H3
• InChIKey: XGPBHENZNLOVAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0920596
• LogD (pH = 7.4): 4.0920596
• Log P: 4.0920596
• 摩尔折射率: 128.418 cm^3
• 极化性: 45.048504 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.95
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6