ethyl 1-ethyl-5-[3-(4-fluorophenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 322773
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c2ccc(cc2)F)ccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)c1ccc(cc1)F)CC
• InChI: InChI=1S/C24H24FN3O3/c1-3-28-21-12-13-27(15-20(21)22(26-28)24(30)31-4-2)23(29)18-7-5-6-17(14-18)16-8-10-19(25)11-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3
• InChIKey: ZGDZTEGCYBZJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-[3-(4-fluorophenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-[3-(4-fluorophenyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[(4'-fluoro-3-biphenylyl)carbonyl]-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): 3.8476298
• LogD (pH = 7.4): 3.84763
• Log P: 3.84763
• 摩尔折射率: 128.2464 cm^3
• 极化性: 44.826653 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.63
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3