3-cyclopropyl-1-methyl-5-[2-(trifluoromethoxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 773189
• 分子式: C15H13F3N4O
• 平均质量: 322.2851296
• 单一同位素质量: 322.10414572
• SMILES: c12c(nc([nH]2)c2c(OC(F)(F)F)cccc2)n(nc1C1CC1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccccc1OC(F)(F)F)C1CC1
• InChI: InChI=1S/C15H13F3N4O/c1-22-14-12(11(21-22)8-6-7-8)19-13(20-14)9-4-2-3-5-10(9)23-15(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,20)
• InChIKey: IJNJFPPBYHTHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-methyl-5-[2-(trifluoromethoxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-cyclopropyl-1-methyl-5-[2-(trifluoromethoxy)phenyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-cyclopropyl-1-methyl-5-[2-(trifluoromethoxy)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.772618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.049486
• LogD (pH = 7.4): 4.049438
• Log P: 4.065425
• 摩尔折射率: 94.2366 cm^3
• 极化性: 29.307598 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.79
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3