ethyl 1-(2-methoxyethyl)-5-[2-(phenylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 452796
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ccccc1)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)CSc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C20H25N3O4S/c1-3-27-20(25)19-16-13-22(10-9-17(16)23(21-19)11-12-26-2)18(24)14-28-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
• InChIKey: WLCLVXDUTVIFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyethyl)-5-[2-(phenylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyethyl)-5-[2-(phenylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-methoxyethyl)-5-[(phenylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 18.795166
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7912028
• LogD (pH = 7.4): 1.7912029
• Log P: 1.7912029
• 摩尔折射率: 120.9236 cm^3
• 极化性: 41.90084 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -4.04
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6