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

• ChemBase编号: 374366
• 分子式: C23H24F2N4O2
• 平均质量: 426.4590664
• 单一同位素质量: 426.18673247
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H24F2N4O2/c24-19-7-4-8-20(25)17(19)14-28-10-9-21-18(15-28)22(27-29(21)11-12-30)23(31)26-13-16-5-2-1-3-6-16/h1-8,30H,9-15H2,(H,26,31)
• InChIKey: IFWQLSKINNFUSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1619864
• LogD (pH = 7.4): 2.5694034
• Log P: 2.5781057
• 摩尔折射率: 126.355 cm^3
• 极化性: 42.67651 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.76
• LOG S: -4.87
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7