ethyl 1-(2-hydroxyethyl)-5-{[4-(methoxycarbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 859905
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)C(=O)OC)C(=O)OCC
• InChI: InChI=1S/C20H25N3O5/c1-3-28-20(26)18-16-13-22(9-8-17(16)23(21-18)10-11-24)12-14-4-6-15(7-5-14)19(25)27-2/h4-7,24H,3,8-13H2,1-2H3
• InChIKey: IQMJVZBTPHSYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-5-{[4-(methoxycarbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-5-{[4-(methoxycarbonyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-5-[4-(methoxycarbonyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90278786
• LogD (pH = 7.4): 1.6327401
• Log P: 1.6576741
• 摩尔折射率: 116.1337 cm^3
• 极化性: 39.771114 Å^3
• 极化表面积: 93.89 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: 8
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.87
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6