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

• ChemBase编号: 349308
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)F)F)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C23H23F2N3O2/c1-2-30-23(29)22-18-15-27(13-17-8-9-19(24)20(25)12-17)11-10-21(18)28(26-22)14-16-6-4-3-5-7-16/h3-9,12H,2,10-11,13-15H2,1H3
• InChIKey: CWYUBFREHGCLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[(3,4-difluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[(3,4-difluorophenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(3,4-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): 4.087923
• LogD (pH = 7.4): 4.3495736
• Log P: 4.354176
• 摩尔折射率: 122.8615 cm^3
• 极化性: 41.78055 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: 4.79
• LOG S: -5.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5