ethyl 4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase编号: 685464
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(C(=O)OCC)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN4O2/c1-2-27-20(26)24-10-7-16(8-11-24)25-12-9-18-17(13-25)19(23-22-18)14-3-5-15(21)6-4-14/h3-6,16H,2,7-13H2,1H3,(H,22,23)
• InChIKey: MPPXJLZCUVBJQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.02920435
• LogD (pH = 7.4): 1.7277453
• Log P: 2.8169346
• 摩尔折射率: 107.2491 cm^3
• 极化性: 42.090393 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: 3.51
• LOG S: -5.77
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2