4-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 763033
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(NC(=O)CC1c1c(OCCN3CCN(CC3)CC)cccc1)n[nH]c2
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccccc1C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C20H27N5O2/c1-2-24-7-9-25(10-8-24)11-12-27-18-6-4-3-5-15(18)16-13-19(26)22-20-17(16)14-21-23-20/h3-6,14,16H,2,7-13H2,1H3,(H2,21,22,23,26)
• InChIKey: VIPLYTAUHOIVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9265596
• LogD (pH = 7.4): 0.8340339
• Log P: 1.9009843
• 摩尔折射率: 108.1114 cm^3
• 极化性: 40.45392 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6