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

• ChemBase编号: 681927
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(C(c3c(OCCCn4cncc4)cccc3)CC(=O)N1)c(n[nH]2)CC
• Canonical SMILES: CCc1n[nH]c2c1C(CC(=O)N2)c1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C20H23N5O2/c1-2-16-19-15(12-18(26)22-20(19)24-23-16)14-6-3-4-7-17(14)27-11-5-9-25-10-8-21-13-25/h3-4,6-8,10,13,15H,2,5,9,11-12H2,1H3,(H2,22,23,24,26)
• InChIKey: AEMKYMJAAGDVKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.757853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4387146
• LogD (pH = 7.4): 1.9033843
• Log P: 1.9720383
• 摩尔折射率: 104.2577 cm^3
• 极化性: 38.8605 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7