ethyl 5-(1-benzofuran-2-ylmethyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 740264
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(nn(c1CCN(C2)Cc1oc2c(c1)cccc2)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cc2c(o1)cccc2)CCO
• InChI: InChI=1S/C20H23N3O4/c1-2-26-20(25)19-16-13-22(8-7-17(16)23(21-19)9-10-24)12-15-11-14-5-3-4-6-18(14)27-15/h3-6,11,24H,2,7-10,12-13H2,1H3
• InChIKey: ZTIQMSYXAYAGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-benzofuran-2-ylmethyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1-benzofuran-2-ylmethyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1-benzofuran-2-ylmethyl)-1-(2-hydroxyethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6270887
• LogD (pH = 7.4): 1.6731014
• Log P: 1.7333217
• 摩尔折射率: 112.827 cm^3
• 极化性: 39.68506 Å^3
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.76
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 5