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

• ChemBase编号: 606895
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C1CC(=O)Nc2c1c(nn2C)c1ccccn1
• InChI: InChI=1S/C18H18N6O3/c1-3-27-18(26)15-11(9-20-22-15)10-8-13(25)21-17-14(10)16(23-24(17)2)12-6-4-5-7-19-12/h4-7,9-10H,3,8H2,1-2H3,(H,20,22)(H,21,25)
• InChIKey: WEUUSVFIDWORAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-methyl-6-oxo-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[1-methyl-6-oxo-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-(1-methyl-6-oxo-3-pyridin-2-yl-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: 10.02978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5061378
• LogD (pH = 7.4): 1.5051558
• Log P: 1.5061659
• 摩尔折射率: 109.3108 cm^3
• 极化性: 37.650917 Å^3
• 极化表面积: 114.79 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: 1.15
• LOG S: -2.86
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5