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

• ChemBase编号: 675731
• 分子式: C12H9F3N4O
• 平均质量: 282.2212696
• 单一同位素质量: 282.07284559
• SMILES: c12nc([nH]c1cnn2C)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H9F3N4O/c1-19-11-8(6-16-19)17-10(18-11)7-4-2-3-5-9(7)20-12(13,14)15/h2-6H,1H3,(H,17,18)
• InChIKey: ZYIKYYKISGIMHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.95711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1385427
• LogD (pH = 7.4): 3.1436539
• Log P: 3.1542587
• 摩尔折射率: 82.2459 cm^3
• 极化性: 24.63667 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.89
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2