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

• ChemBase编号: 357261
• 分子式: C12H14N6O3
• 平均质量: 290.27796
• 单一同位素质量: 290.11273834
• SMILES: c12c(NC(=O)CC2c2ncnn2CC)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ncnn1CC
• InChI: InChI=1S/C12H14N6O3/c1-3-18-11(13-5-14-18)6-4-7(19)15-10-8(6)9(16-17-10)12(20)21-2/h5-6H,3-4H2,1-2H3,(H2,15,16,17,19)
• InChIKey: DQBULKREFLBZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(2-ethyl-1,2,4-triazol-3-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-(1-ethyl-1H-1,2,4-triazol-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: 7.9624166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2615538
• LogD (pH = 7.4): -0.3622655
• Log P: -0.2600297
• 摩尔折射率: 85.7009 cm^3
• 极化性: 26.860611 Å^3
• 极化表面积: 114.79 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: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.53
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 4