methyl 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 454244
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c12c(NC(=O)CC2c2cc3c(OC(C3)(C)C)cc2)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H19N3O4/c1-18(2)8-10-6-9(4-5-12(10)25-18)11-7-13(22)19-16-14(11)15(20-21-16)17(23)24-3/h4-6,11H,7-8H2,1-3H3,(H2,19,20,21,22)
• InChIKey: UIJNITSCAZLQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.988144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0982385
• LogD (pH = 7.4): 2.0026164
• Log P: 2.0996132
• 摩尔折射率: 92.2533 cm^3
• 极化性: 34.440765 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.79
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 3