4-{4-[(tert-butylcarbamoyl)methoxy]phenyl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 441231
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c12c(NC(=O)CC2c2ccc(OCC(=O)NC(C)(C)C)cc2)[nH]nc1C(=O)N
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)C1CC(=O)Nc2c1c(n[nH]2)C(=O)N
• InChI: InChI=1S/C19H23N5O4/c1-19(2,3)22-14(26)9-28-11-6-4-10(5-7-11)12-8-13(25)21-18-15(12)16(17(20)27)23-24-18/h4-7,12H,8-9H2,1-3H3,(H2,20,27)(H,22,26)(H2,21,23,24,25)
• InChIKey: BFWNXMQKMLWBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(tert-butylcarbamoyl)methoxy]phenyl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-{4-[(tert-butylcarbamoyl)methoxy]phenyl}-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-{4-[2-(tert-butylamino)-2-oxoethoxy]phenyl}-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7767663
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.3561777
• LogD (pH = 7.4): 0.21056634
• Log P: 0.35841268
• 摩尔折射率: 103.5489 cm^3
• 极化性: 38.57496 Å^3
• 极化表面积: 139.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.5
• LOG S: -2.44
• 极化表面积: 139.2 Å^2
• 可自由旋转的化学键: 6