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

• ChemBase编号: 184593
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c(n[nH]c1C)c1c(cc(c(c1)CCC)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)[nH]nc1c1cc(CCC)c(cc1O)OC
• InChI: InChI=1S/C21H24N2O5/c1-5-7-13-10-14(15(24)11-18(13)26-4)20-19(12(3)22-23-20)16-8-9-17(28-16)21(25)27-6-2/h8-11,24H,5-7H2,1-4H3,(H,22,23)
• InChIKey: XGOZAMLJVPPQKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240503
• PubChem CID: 16396024

理论计算性质

• Acid pKa: 8.791991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.438831
• LogD (pH = 7.4): 4.422002
• Log P: 4.439147
• 摩尔折射率: 106.5251 cm^3
• 极化性: 42.51449 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