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

• ChemBase编号: 440860
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCC2)cc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc2c(c1)CCO2)C(=O)OCC
• InChI: InChI=1S/C20H25N3O4/c1-2-26-20(25)19-16-13-22(7-5-17(16)23(21-19)8-9-24)12-14-3-4-18-15(11-14)6-10-27-18/h3-4,11,24H,2,5-10,12-13H2,1H3
• InChIKey: BINXXGDCMMKSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,3-dihydro-1-benzofuran-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.645597
• LogD (pH = 7.4): 1.500785
• Log P: 1.5364144
• 摩尔折射率: 113.8812 cm^3
• 极化性: 38.882523 Å^3
• 极化表面积: 76.82 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: 2.17
• LOG S: -3.65
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5