3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1,1,1-trifluoropropan-2-ol

• ChemBase编号: 857796
• 分子式: C13H17F3N4O
• 平均质量: 302.2954896
• 单一同位素质量: 302.13544584
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(C(F)(F)F)O)CC
• Canonical SMILES: CCc1cc(NCC(C(F)(F)F)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H17F3N4O/c1-4-9-5-11(17-6-10(21)13(14,15)16)20-12(18-9)7(2)8(3)19-20/h5,10,17,21H,4,6H2,1-3H3
• InChIKey: QHAAOSOGVZVHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1,1,1-trifluoropropan-2-ol
• IUPAC传统名: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1,1,1-trifluoropropan-2-ol
• 别名: 3-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,1,1-trifluoropropan-2-ol

理论计算性质

JChem

• Acid pKa: 11.045742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0161788
• LogD (pH = 7.4): 2.0163984
• Log P: 2.0165007
• 摩尔折射率: 83.4844 cm^3
• 极化性: 26.202778 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: 3.35
• LOG S: -4.27
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5