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

• ChemBase编号: 844815
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1c([nH]c(=O)[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1C1CC(=O)Nc2c1c(nn2C)C(C)(C)C
• InChI: InChI=1S/C17H23N5O4/c1-6-26-15(24)12-11(19-16(25)20-12)8-7-9(23)18-14-10(8)13(17(2,3)4)21-22(14)5/h8H,6-7H2,1-5H3,(H,18,23)(H2,19,20,25)
• InChIKey: VXUWGAJNHSGBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.879671
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.252202
• LogD (pH = 7.4): 1.2395185
• Log P: 1.2525992
• 摩尔折射率: 107.0136 cm^3
• 极化性: 35.479256 Å^3
• 极化表面积: 114.35 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: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.1
• 极化表面积: 121.87 Å^2
• 可自由旋转的化学键: 5