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

• ChemBase编号: 472474
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C17H19F2N3O2/c1-3-24-17(23)16-12-10-22(8-7-15(12)21(2)20-16)9-11-13(18)5-4-6-14(11)19/h4-6H,3,7-10H2,1-2H3
• InChIKey: SIAVTLPICFQNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2,6-difluorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2,6-difluorophenyl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,6-difluorobenzyl)-1-methyl-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): 2.484153
• LogD (pH = 7.4): 2.6275315
• Log P: 2.629703
• 摩尔折射率: 98.2489 cm^3
• 极化性: 32.264763 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3