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

• ChemBase编号: 476904
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)Nc2c(c(ccc2)C)C)C1)c1ccccc1
• Canonical SMILES: O=C(C(=O)Nc1cccc(c1C)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-14-7-6-10-18(15(14)2)23-21(27)22(28)26-12-11-19-17(13-26)20(25-24-19)16-8-4-3-5-9-16/h3-10H,11-13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: ROMMKZSRIQIFGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.36372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.63063
• LogD (pH = 7.4): 3.6306775
• Log P: 3.6307235
• 摩尔折射率: 110.7756 cm^3
• 极化性: 42.091606 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: 3.0
• LOG S: -4.49
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3