1-ethyl-5-[2-(trifluoromethyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 829798
• 分子式: C13H11F3N4
• 平均质量: 280.2484496
• 单一同位素质量: 280.09358103
• SMILES: c12nc([nH]c1cnn2CC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H11F3N4/c1-2-20-12-10(7-17-20)18-11(19-12)8-5-3-4-6-9(8)13(14,15)16/h3-7H,2H2,1H3,(H,18,19)
• InChIKey: MWFLWYDLFKEZPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.082179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9378195
• LogD (pH = 7.4): 2.9497156
• Log P: 2.9578035
• 摩尔折射率: 89.8979 cm^3
• 极化性: 25.68915 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.6
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2