2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase编号: 414709
• 分子式: C17H17F3N4O
• 平均质量: 350.3382896
• 单一同位素质量: 350.13544584
• SMILES: n12c(nc(cc1NCC(c1cc(C(F)(F)F)ccc1)O)CC)ccn2
• Canonical SMILES: CCc1cc(NCC(c2cccc(c2)C(F)(F)F)O)n2c(n1)ccn2
• InChI: InChI=1S/C17H17F3N4O/c1-2-13-9-16(24-15(23-13)6-7-22-24)21-10-14(25)11-4-3-5-12(8-11)17(18,19)20/h3-9,14,21,25H,2,10H2,1H3
• InChIKey: WXNJPZOAOHSPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC传统名: 2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[3-(trifluoromethyl)phenyl]ethanol
• 别名: 2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.021629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0188866
• LogD (pH = 7.4): 3.0189338
• Log P: 3.0189345
• 摩尔折射率: 98.9879 cm^3
• 极化性: 32.115124 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.49
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6