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

• ChemBase编号: 729586
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c12CN(C(=O)C(=O)Nc3cc(F)ccc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O2/c1-2-13-12-9-21(7-6-14(12)20-19-13)16(23)15(22)18-11-5-3-4-10(17)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ZOOPJCXRKYBSJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.970627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5447888
• LogD (pH = 7.4): 1.5452943
• Log P: 1.545413
• 摩尔折射率: 85.3638 cm^3
• 极化性: 30.94599 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3