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

• ChemBase编号: 725216
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c(C(c3c(n[nH]c3)C(=O)OCC)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C18H18N6O3/c1-2-27-18(26)16-13(8-20-23-16)12-6-15(25)22-17-14(12)9-21-24(17)10-11-4-3-5-19-7-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,20,23)(H,22,25)
• InChIKey: FNTQDGRRCULJDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67230314
• LogD (pH = 7.4): 0.80854684
• Log P: 0.8117129
• 摩尔折射率: 109.5312 cm^3
• 极化性: 36.33206 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.93
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6