4-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 831956
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(C(c3c(cc(N(CC)CC)cc3)O)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: CCN(c1ccc(c(c1)O)C1CC(=O)Nc2c1c(C)n[nH]2)CC
• InChI: InChI=1S/C17H22N4O2/c1-4-21(5-2)11-6-7-12(14(22)8-11)13-9-15(23)18-17-16(13)10(3)19-20-17/h6-8,13,22H,4-5,9H2,1-3H3,(H2,18,19,20,23)
• InChIKey: CDBJIKNKCADJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.532043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.919735
• LogD (pH = 7.4): 1.9763165
• Log P: 1.9803815
• 摩尔折射率: 92.2684 cm^3
• 极化性: 33.598675 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 2.36
• LOG S: -3.51
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4