ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-1H-pyrazol-4-yl]furan-2-carboxylate

• ChemBase编号: 181732
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c(c2c(cc(c(c2)CCC)OC)O)n[nH]c1)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c[nH]nc1c1cc(CCC)c(cc1O)OC
• InChI: InChI=1S/C20H22N2O5/c1-4-6-12-9-13(15(23)10-18(12)25-3)19-14(11-21-22-19)16-7-8-17(27-16)20(24)26-5-2/h7-11,23H,4-6H2,1-3H3,(H,21,22)
• InChIKey: RLLTWFLFAQIDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-1H-pyrazol-4-yl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-1H-pyrazol-4-yl]furan-2-carboxylate

登记号

• PubChem SID: 164237642
• PubChem CID: 16395268

理论计算性质

• Acid pKa: 8.788279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.239333
• LogD (pH = 7.4): 4.2222977
• Log P: 4.239586
• 摩尔折射率: 101.3754 cm^3
• 极化性: 40.752625 Å^3
• 极化表面积: 97.58 Å^2
• 可自由旋转的化学键: 8
• 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