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

• ChemBase编号: 753743
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)Cc1ccccc1
• InChI: InChI=1S/C23H23F2N3O2/c1-2-30-23(29)22-18-15-27(14-17-19(24)9-6-10-20(17)25)12-11-21(18)28(26-22)13-16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3
• InChIKey: RXRUXZJQLNRFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[(2,6-difluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[(2,6-difluorophenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(2,6-difluorobenzyl)-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): 4.211077
• LogD (pH = 7.4): 4.3520474
• Log P: 4.354176
• 摩尔折射率: 122.8615 cm^3
• 极化性: 41.782394 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5