methyl 6-{3-tert-butyl-1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyridine-2-carboxylate

• ChemBase编号: 574833
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1c(nn2C)C(C)(C)C
• InChI: InChI=1S/C18H22N4O3/c1-18(2,3)15-14-10(9-13(23)20-16(14)22(4)21-15)11-7-6-8-12(19-11)17(24)25-5/h6-8,10H,9H2,1-5H3,(H,20,23)
• InChIKey: IZFKJEWERRMJOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2479925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4867887
• LogD (pH = 7.4): 2.4870338
• Log P: 2.4870377
• 摩尔折射率: 104.3786 cm^3
• 极化性: 35.329327 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4