ethyl 4-oxo-5-phenoxy-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 767615
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(CCn1nccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(CCn1cccn1)C
• InChI: InChI=1S/C21H23N3O4/c1-3-27-21(26)18-14-23(16(2)10-13-24-12-7-11-22-24)15-19(20(18)25)28-17-8-5-4-6-9-17/h4-9,11-12,14-16H,3,10,13H2,1-2H3
• InChIKey: LPBIJEHZNQKJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-[4-(pyrazol-1-yl)butan-2-yl]pyridine-3-carboxylate
• 别名: ethyl 1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.243086
• LogD (pH = 7.4): 3.24322
• Log P: 3.2432218
• 摩尔折射率: 117.007 cm^3
• 极化性: 40.19862 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.74
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 9