N-[(2-fluorophenyl)methyl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide

• ChemBase编号: 541139
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c12c([nH]nc2)CCN(C1)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(CN1CCc2c(C1)cn[nH]2)NCc1ccccc1F
• InChI: InChI=1S/C15H17FN4O/c16-13-4-2-1-3-11(13)7-17-15(21)10-20-6-5-14-12(9-20)8-18-19-14/h1-4,8H,5-7,9-10H2,(H,17,21)(H,18,19)
• InChIKey: RKDPSOIOSOWOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide
• 别名: N-(2-fluorobenzyl)-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.863067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07324134
• LogD (pH = 7.4): 0.69393957
• Log P: 0.71190655
• 摩尔折射率: 79.2181 cm^3
• 极化性: 29.381695 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.33
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4