2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase编号: 380109
• 分子式: C17H17F3N4O
• 平均质量: 350.3382896
• 单一同位素质量: 350.13544584
• SMILES: n12c(nc(cc1NCC(c1ccc(C(F)(F)F)cc1)O)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC(c1ccc(cc1)C(F)(F)F)O)C
• InChI: InChI=1S/C17H17F3N4O/c1-10-7-15(24-16(22-10)8-11(2)23-24)21-9-14(25)12-3-5-13(6-4-12)17(18,19)20/h3-8,14,21,25H,9H2,1-2H3
• InChIKey: GCVGPODDRIQPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC传统名: 2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[4-(trifluoromethyl)phenyl]ethanol
• 别名: 2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.068976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4493828
• LogD (pH = 7.4): 2.4497638
• Log P: 2.4497688
• 摩尔折射率: 98.9525 cm^3
• 极化性: 32.04161 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.43
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5