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

• ChemBase编号: 418202
• 分子式: C24H25F2N3O3
• 平均质量: 441.4704064
• 单一同位素质量: 441.18639812
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H25F2N3O3/c1-3-32-24(30)23-19-15-28(14-18-20(25)5-4-6-21(18)26)12-11-22(19)29(27-23)13-16-7-9-17(31-2)10-8-16/h4-10H,3,11-15H2,1-2H3
• InChIKey: RFFHPRORDYPYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2,6-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2,6-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,6-difluorobenzyl)-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.05095
• LogD (pH = 7.4): 4.194333
• Log P: 4.196505
• 摩尔折射率: 129.3247 cm^3
• 极化性: 44.323074 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.22
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5