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

• ChemBase编号: 631508
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)NCc1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)NCc1ccccc1
• InChI: InChI=1S/C20H19FN4O/c21-17-9-5-4-8-15(17)19-16-13-25(11-10-18(16)23-24-19)20(26)22-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,26)(H,23,24)
• InChIKey: DUUOKUQXDGTKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304607
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.967257
• LogD (pH = 7.4): 2.9672894
• Log P: 2.9672904
• 摩尔折射率: 99.0234 cm^3
• 极化性: 38.14848 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.75
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3