5,7-dimethyl-3-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 577422
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1C(=O)Nc2c1cc(cc2C)C)C(C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)C(CC(=O)N1CCc3c(C1)c(n[nH]3)C(C)C)C(=O)N2
• InChI: InChI=1S/C21H26N4O2/c1-11(2)19-16-10-25(6-5-17(16)23-24-19)18(26)9-15-14-8-12(3)7-13(4)20(14)22-21(15)27/h7-8,11,15H,5-6,9-10H2,1-4H3,(H,22,27)(H,23,24)
• InChIKey: ODQJTVPWZWACAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-3-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-5,7-dimethyl-1,3-dihydroindol-2-one
• 别名: 3-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-5,7-dimethyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.972972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5408666
• LogD (pH = 7.4): 2.5413458
• Log P: 2.5413532
• 摩尔折射率: 107.5142 cm^3
• 极化性: 39.53746 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: 1.89
• LOG S: -3.49
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3