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

• ChemBase编号: 506170
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1cc(C(=O)OC)c(cc1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C18H19N3O4/c1-25-18(24)12-7-10(5-6-13(12)22)11-8-14(23)19-17-15(11)16(20-21-17)9-3-2-4-9/h5-7,9,11,22H,2-4,8H2,1H3,(H2,19,20,21,23)
• InChIKey: JCDSCYJMHZMWBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2538362
• LogD (pH = 7.4): 3.2516296
• Log P: 3.2538943
• 摩尔折射率: 93.7807 cm^3
• 极化性: 34.357098 Å^3
• 极化表面积: 104.31 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: 3
• Log P: 3.2
• LOG S: -3.84
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4