5-[(2,6-difluorophenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 318514
• 分子式: C22H30F2N4O2
• 平均质量: 420.4960064
• 单一同位素质量: 420.23368266
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCC(C)C
• InChI: InChI=1S/C22H30F2N4O2/c1-15(2)7-11-28-20-8-10-27(13-16-18(23)5-4-6-19(16)24)14-17(20)21(26-28)22(29)25-9-12-30-3/h4-6,15H,7-14H2,1-3H3,(H,25,29)
• InChIKey: YUEYMMJFQRTWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,6-difluorophenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(2,6-difluorophenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,6-difluorobenzyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.083222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6905518
• LogD (pH = 7.4): 3.0989425
• Log P: 3.107677
• 摩尔折射率: 124.9158 cm^3
• 极化性: 42.378105 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7