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

• ChemBase编号: 687100
• 分子式: C12H9F3N4
• 平均质量: 266.2218696
• 单一同位素质量: 266.07793097
• SMILES: c12nc([nH]c1cnn2C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N4/c1-19-11-9(6-16-19)17-10(18-11)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,17,18)
• InChIKey: BOESMENYGUZHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.324519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5690842
• LogD (pH = 7.4): 2.5960732
• Log P: 2.6009955
• 摩尔折射率: 85.1493 cm^3
• 极化性: 23.865726 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.05
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 1