ethyl 1-(1H-indazol-7-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 446427
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1c2[nH]ncc2ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1cccc2c1[nH]nc2
• InChI: InChI=1S/C21H17N3O4/c1-2-27-21(26)16-12-24(17-10-6-7-14-11-22-23-19(14)17)13-18(20(16)25)28-15-8-4-3-5-9-15/h3-13H,2H2,1H3,(H,22,23)
• InChIKey: HOBOYMWYHSQFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indazol-7-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(1H-indazol-7-yl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-(1H-indazol-7-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.663821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.601918
• LogD (pH = 7.4): 3.6019313
• Log P: 3.601955
• 摩尔折射率: 105.244 cm^3
• 极化性: 40.396194 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.28
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 6