3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 835964
• 分子式: C12H7F4N5
• 平均质量: 297.2110928
• 单一同位素质量: 297.06375813
• SMILES: n1c(c2c([nH]1)ncnc2N)c1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)c1n[nH]c2c1c(N)ncn2
• InChI: InChI=1S/C12H7F4N5/c13-7-2-1-5(3-6(7)12(14,15)16)9-8-10(17)18-4-19-11(8)21-20-9/h1-4H,(H3,17,18,19,20,21)
• InChIKey: KJJCFGSVGYZURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.595821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4115845
• LogD (pH = 7.4): 2.3094685
• Log P: 2.559417
• 摩尔折射率: 68.6582 cm^3
• 极化性: 25.115198 Å^3
• 极化表面积: 80.48 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.28
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2