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

• ChemBase编号: 688431
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1cc(C(=O)OC)c(cc1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)C1CC(=O)Nc2c1c(nn2C)C(C)(C)C
• InChI: InChI=1S/C19H23N3O4/c1-19(2,3)16-15-11(9-14(24)20-17(15)22(4)21-16)10-6-7-13(23)12(8-10)18(25)26-5/h6-8,11,23H,9H2,1-5H3,(H,20,24)
• InChIKey: CWFZXDHEKXQYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.684411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7351496
• LogD (pH = 7.4): 3.7331755
• Log P: 3.7354112
• 摩尔折射率: 109.2863 cm^3
• 极化性: 36.828217 Å^3
• 极化表面积: 93.45 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: 2
• Log P: 3.16
• LOG S: -3.93
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4