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

• ChemBase编号: 700484
• 分子式: C15H13F3N4
• 平均质量: 306.2857296
• 单一同位素质量: 306.1092311
• SMILES: c12c(nc([nH]2)c2cc(C(F)(F)F)ccc2)n(nc1C1CC1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1cccc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C15H13F3N4/c1-22-14-12(11(21-22)8-5-6-8)19-13(20-14)9-3-2-4-10(7-9)15(16,17)18/h2-4,7-8H,5-6H2,1H3,(H,19,20)
• InChIKey: RPWCNZGTISSNDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.115842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4815366
• LogD (pH = 7.4): 3.5045087
• Log P: 3.512162
• 摩尔折射率: 97.14 cm^3
• 极化性: 28.547356 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: 4.12
• LOG S: -4.95
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2