ethyl 4-oxo-5-phenoxy-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 856807
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(=O)c(cn(c1)Cc1cn(nc1)CCC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2cnn(c2)CCC)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-3-10-24-13-16(11-22-24)12-23-14-18(21(26)27-4-2)20(25)19(15-23)28-17-8-6-5-7-9-17/h5-9,11,13-15H,3-4,10,12H2,1-2H3
• InChIKey: RTAOYOMHOBUMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate
• 别名: ethyl 4-oxo-5-phenoxy-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 摩尔折射率: 117.519 cm^3
• 极化性: 40.19442 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5686953
• LogD (pH = 7.4): 3.5687687
• Log P: 3.5687697

Provided by Chembridge

• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.85