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

• ChemBase编号: 716584
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c12c(NC(=O)CC2c2c(c3c(o2)ccc(c3)C)C)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H17N3O4/c1-8-4-5-12-10(6-8)9(2)16(25-12)11-7-13(22)19-17-14(11)15(20-21-17)18(23)24-3/h4-6,11H,7H2,1-3H3,(H2,19,20,21,22)
• InChIKey: ZBZPRTSKZRRVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3,5-dimethyl-1-benzofuran-2-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(3,5-dimethyl-1-benzofuran-2-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-(3,5-dimethyl-1-benzofuran-2-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: 7.9702716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5468254
• LogD (pH = 7.4): 2.4476478
• Log P: 2.5482578
• 摩尔折射率: 92.3015 cm^3
• 极化性: 35.075684 Å^3
• 极化表面积: 97.22 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: 3.5
• LOG S: -3.99
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 3