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

• ChemBase编号: 354513
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(NC(=O)CC1c1c(OCCn3cncc3)cccc1)n(nc2)CCC
• Canonical SMILES: CCCn1ncc2c1NC(=O)CC2c1ccccc1OCCn1cncc1
• InChI: InChI=1S/C20H23N5O2/c1-2-8-25-20-17(13-22-25)16(12-19(26)23-20)15-5-3-4-6-18(15)27-11-10-24-9-7-21-14-24/h3-7,9,13-14,16H,2,8,10-12H2,1H3,(H,23,26)
• InChIKey: AQJMZPGDIURXIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5523455
• LogD (pH = 7.4): 2.01684
• Log P: 2.083179
• 摩尔折射率: 114.6625 cm^3
• 极化性: 38.859955 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.07
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7