ethyl 5-(furan-3-ylmethyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 496323
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c12c(nn(c1CCN(C2)Cc1cocc1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cocc1)CCCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-2-29-23(27)22-20-16-25(15-19-11-14-28-17-19)13-10-21(20)26(24-22)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,14,17H,2,6,9-10,12-13,15-16H2,1H3
• InChIKey: UDEWYHAHUFYAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(furan-3-ylmethyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(furan-3-ylmethyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-furylmethyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3276186
• LogD (pH = 7.4): 3.9255133
• Log P: 3.9422476
• 摩尔折射率: 124.2981 cm^3
• 极化性: 42.910725 Å^3
• 极化表面积: 60.5 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: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.9
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7