2-oxo-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 859342
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)NC(C)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O2/c1-15(2)24-22(28)23(29)27-13-12-20-19(14-27)21(26-25-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: AFNHXTLRQPGBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-oxo-2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• 别名: 2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-isopropyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.082493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0068283
• LogD (pH = 7.4): 3.0069187
• Log P: 3.0069208
• 摩尔折射率: 113.4384 cm^3
• 极化性: 45.486435 Å^3
• 极化表面积: 78.09 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: 2.87
• LOG S: -4.48
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4