5-[1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-(trifluoromethyl)pyridine

• ChemBase编号: 753843
• 分子式: C14H14F3N5
• 平均质量: 309.2896696
• 单一同位素质量: 309.12013013
• SMILES: c12c(nc([nH]2)c2cnc(C(F)(F)F)cc2)n(nc1C(C)C)C
• Canonical SMILES: CC(c1nn(c2c1[nH]c(n2)c1ccc(nc1)C(F)(F)F)C)C
• InChI: InChI=1S/C14H14F3N5/c1-7(2)10-11-13(22(3)21-10)20-12(19-11)8-4-5-9(18-6-8)14(15,16)17/h4-7H,1-3H3,(H,19,20)
• InChIKey: PJZKCBAPHLQEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-{3-isopropyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-(trifluoromethyl)pyridine
• 别名: 3-isopropyl-1-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.879546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1244872
• LogD (pH = 7.4): 3.1314127
• Log P: 3.1440659
• 摩尔折射率: 96.4133 cm^3
• 极化性: 28.424809 Å^3
• 极化表面积: 59.39 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: 3.28
• LOG S: -4.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2