ethyl 5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 705294
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c12c(nn(c1CCN(C2)C/C=C/c1occc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C/C=C/c1ccco1)C(=O)OCC
• InChI: InChI=1S/C18H23N3O4/c1-2-24-18(23)17-15-13-20(8-3-5-14-6-4-12-25-14)9-7-16(15)21(19-17)10-11-22/h3-6,12,22H,2,7-11,13H2,1H3/b5-3+
• InChIKey: IAIBVPJOUULFLY-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2E)-3-(2-furyl)-2-propen-1-yl]-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): 0.8042754
• LogD (pH = 7.4): 1.3118906
• Log P: 1.3243594
• 摩尔折射率: 106.8179 cm^3
• 极化性: 35.726166 Å^3
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.55
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 6