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

• ChemBase编号: 532851
• 分子式: C14H13F3N4O
• 平均质量: 310.2744296
• 单一同位素质量: 310.10414572
• SMILES: c12nc([nH]c1cnn2C(C)C)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C14H13F3N4O/c1-8(2)21-13-10(7-18-21)19-12(20-13)9-5-3-4-6-11(9)22-14(15,16)17/h3-8H,1-2H3,(H,19,20)
• InChIKey: GTNQJZAKUSLDNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.942467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.913251
• LogD (pH = 7.4): 3.9167032
• Log P: 3.9276416
• 摩尔折射率: 91.4133 cm^3
• 极化性: 28.266312 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: 3.92
• LOG S: -4.81
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3