ethyl 4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate

• ChemBase编号: 662807
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(C(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-26-20(25)23-11-8-16(9-12-23)24-13-10-18-17(14-24)19(22-21-18)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,21,22)
• InChIKey: QLDLOZXSCKQTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.392977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70192844
• LogD (pH = 7.4): 1.0403057
• Log P: 2.21289
• 摩尔折射率: 102.4443 cm^3
• 极化性: 40.23061 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2