3-{1-methyl-5-[2-(trifluoromethoxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 504824
• 分子式: C17H12F3N5O
• 平均质量: 359.3052896
• 单一同位素质量: 359.09939469
• SMILES: c12c(nc([nH]2)c2c(OC(F)(F)F)cccc2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccccc1OC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H12F3N5O/c1-25-16-14(13(24-25)10-5-4-8-21-9-10)22-15(23-16)11-6-2-3-7-12(11)26-17(18,19)20/h2-9H,1H3,(H,22,23)
• InChIKey: ITTHCZAEGZVMDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.441802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.942762
• LogD (pH = 7.4): 3.936372
• Log P: 3.969662
• 摩尔折射率: 104.8532 cm^3
• 极化性: 34.53608 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.98
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8