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

• ChemBase编号: 453672
• 分子式: C20H26F2N4O2
• 平均质量: 392.4428464
• 单一同位素质量: 392.20238253
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCN(C)C
• InChI: InChI=1S/C20H26F2N4O2/c1-4-28-20(27)19-15-13-25(12-14-16(21)6-5-7-17(14)22)9-8-18(15)26(23-19)11-10-24(2)3/h5-7H,4,8-13H2,1-3H3
• InChIKey: FETVYPZMPOLPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2,6-difluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2,6-difluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,6-difluorobenzyl)-1-[2-(dimethylamino)ethyl]-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): -0.46243194
• LogD (pH = 7.4): 1.3885249
• Log P: 2.6483476
• 摩尔折射率: 116.268 cm^3
• 极化性: 39.27726 Å^3
• 极化表面积: 50.6 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: 3.35
• LOG S: -2.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5