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

• ChemBase编号: 710034
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)C)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(o1)C)C(=O)OCC
• InChI: InChI=1S/C17H23N3O4/c1-3-23-17(22)16-14-11-19(10-13-5-4-12(2)24-13)7-6-15(14)20(18-16)8-9-21/h4-5,21H,3,6-11H2,1-2H3
• InChIKey: PKUSXBDUIUNKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-5-[(5-methyl-2-furyl)methyl]-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): 0.14386858
• LogD (pH = 7.4): 0.8880201
• Log P: 0.9140051
• 摩尔折射率: 101.649 cm^3
• 极化性: 33.98986 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: 1.79
• LOG S: -3.19
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 5