N-tert-butyl-2-(4-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide

• ChemBase编号: 522237
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(NC(=O)CC1c1ccc(OCC(=O)NC(C)(C)C)cc1)n[nH]c2
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C18H22N4O3/c1-18(2,3)21-16(24)10-25-12-6-4-11(5-7-12)13-8-15(23)20-17-14(13)9-19-22-17/h4-7,9,13H,8,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
• InChIKey: WGBWTTVNMKDIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-[4-(6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.509188
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6270747
• LogD (pH = 7.4): 1.6270564
• Log P: 1.6270885
• 摩尔折射率: 95.9027 cm^3
• 极化性: 35.6777 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.11
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5