N-tert-butyl-2-(4-{1,3-dimethyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide

• ChemBase编号: 726974
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(c(nn1C)C)C(CC(=O)N2)c1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)C1CC(=O)Nc2c1c(C)nn2C
• InChI: InChI=1S/C20H26N4O3/c1-12-18-15(10-16(25)21-19(18)24(5)23-12)13-6-8-14(9-7-13)27-11-17(26)22-20(2,3)4/h6-9,15H,10-11H2,1-5H3,(H,21,25)(H,22,26)
• InChIKey: YYAFAFNVTFXIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{1,3-dimethyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{1,3-dimethyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-[4-(1,3-dimethyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.26302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3764838
• LogD (pH = 7.4): 1.3769616
• Log P: 1.3769683
• 摩尔折射率: 114.65 cm^3
• 极化性: 39.19331 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.56
• LOG S: -4.23
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5