ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 489664
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)c(cn(c1)Cc1n[nH]c2c1CCC2)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2n[nH]c3c2CCC3)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-2-27-21(26)16-11-24(12-18-15-9-6-10-17(15)22-23-18)13-19(20(16)25)28-14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,22,23)
• InChIKey: JIWVWOFVYXPWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 4-oxo-5-phenoxy-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.414906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.418904
• LogD (pH = 7.4): 3.419013
• Log P: 3.4190145
• 摩尔折射率: 105.4209 cm^3
• 极化性: 39.398136 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.39
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7