ethyl 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1H-pyrazol-4-yl]furan-2-carboxylate

• ChemBase编号: 184505
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(c(n[nH]c1C)c1c(cc(c(c1)CC)O)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)[nH]nc1c1cc(CC)c(cc1O)O
• InChI: InChI=1S/C19H20N2O5/c1-4-11-8-12(14(23)9-13(11)22)18-17(10(3)20-21-18)15-6-7-16(26-15)19(24)25-5-2/h6-9,22-23H,4-5H2,1-3H3,(H,20,21)
• InChIKey: UGRLNGSDESKVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1H-pyrazol-4-yl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1H-pyrazol-4-yl]furan-2-carboxylate

登记号

• PubChem SID: 164240415
• PubChem CID: 42648532

理论计算性质

• Acid pKa: 8.734825
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8483362
• LogD (pH = 7.4): 3.8291366
• Log P: 3.8486843
• 摩尔折射率: 97.4418 cm^3
• 极化性: 38.758568 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds