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

• ChemBase编号: 628498
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CC(C)C
• InChI: InChI=1S/C20H25F2N3O2/c1-4-27-20(26)19-15-12-24(11-14-16(21)6-5-7-17(14)22)9-8-18(15)25(23-19)10-13(2)3/h5-7,13H,4,8-12H2,1-3H3
• InChIKey: QUGPWIBGVCXIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,6-difluorobenzyl)-1-isobutyl-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): 3.733567
• LogD (pH = 7.4): 3.8719237
• Log P: 3.8740063
• 摩尔折射率: 111.9931 cm^3
• 极化性: 37.747864 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: 4.55
• LOG S: -4.82
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4