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

• ChemBase编号: 344383
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(C(c3nc(C(=O)OC)ccc3)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C19H17N5O3/c1-27-19(26)16-6-2-5-15(22-16)13-8-17(25)23-18-14(13)10-21-24(18)11-12-4-3-7-20-9-12/h2-7,9-10,13H,8,11H2,1H3,(H,23,25)
• InChIKey: CUNYPZREHVWDKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.215417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9235161
• LogD (pH = 7.4): 1.060774
• Log P: 1.0629317
• 摩尔折射率: 108.5404 cm^3
• 极化性: 36.744743 Å^3
• 极化表面积: 99.0 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: 1
• Log P: -0.13
• LOG S: -1.75
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 5