2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 622568
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1c3n(nc1)cccc3)c(cc(c2)C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-12-7-13(2)19-15(20(26)23-16(19)8-12)9-18(25)21-10-14-11-22-24-6-4-3-5-17(14)24/h3-8,11,15H,9-10H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: QORASFUHKNUZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.851705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4372928
• LogD (pH = 7.4): 2.4373477
• Log P: 2.4373498
• 摩尔折射率: 111.7596 cm^3
• 极化性: 37.94739 Å^3
• 极化表面积: 75.5 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: 2.1
• LOG S: -3.53
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4