3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol

• ChemBase编号: 189387
• 分子式: C14H13F3N2O5
• 平均质量: 346.2586296
• 单一同位素质量: 346.07765619
• SMILES: C1(CC(=NN1)c1c(c(c2c(c1OC)cco2)OC)O)(C(F)(F)F)O
• Canonical SMILES: COc1c(C2=NNC(C2)(O)C(F)(F)F)c(O)c(c2c1cco2)OC
• InChI: InChI=1S/C14H13F3N2O5/c1-22-10-6-3-4-24-11(6)12(23-2)9(20)8(10)7-5-13(21,19-18-7)14(15,16)17/h3-4,19-21H,5H2,1-2H3
• InChIKey: RKALQAMBSLPRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
• IUPAC传统名: 5-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrazol-3-ol

登记号

• PubChem SID: 164245297
• PubChem CID: 5734932

理论计算性质

• Acid pKa: 8.006568
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7731451
• LogD (pH = 7.4): 1.6784668
• Log P: 1.7744918
• 摩尔折射率: 85.8058 cm^3
• 极化性: 29.24186 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 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