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

• ChemBase编号: 755090
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c12c(NC(=O)CC2c2cnc(Oc3ccccc3)cc2)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C19H16N4O4/c1-26-19(25)17-16-13(9-14(24)21-18(16)23-22-17)11-7-8-15(20-10-11)27-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H2,21,22,23,24)
• InChIKey: SXMROGOCGJULGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9876704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3958762
• LogD (pH = 7.4): 2.3002245
• Log P: 2.3973165
• 摩尔折射率: 97.8209 cm^3
• 极化性: 36.63157 Å^3
• 极化表面积: 106.2 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: 6
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.51
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 5