2-(trifluoromethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine

• ChemBase编号: 618330
• 分子式: C14H17F3N4O
• 平均质量: 314.3061896
• 单一同位素质量: 314.13544584
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(C(F)(F)F)OCC1)C
• Canonical SMILES: Cc1cc(N2CCOC(C2)C(F)(F)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H17F3N4O/c1-8-6-12(21-13(18-8)9(2)10(3)19-21)20-4-5-22-11(7-20)14(15,16)17/h6,11H,4-5,7H2,1-3H3
• InChIKey: ZEORHOIFZLUAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine
• IUPAC传统名: 2-(trifluoromethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine
• 别名: 2,3,5-trimethyl-7-[2-(trifluoromethyl)-4-morpholinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4225123
• LogD (pH = 7.4): 2.422828
• Log P: 2.422832
• 摩尔折射率: 85.8745 cm^3
• 极化性: 27.381004 Å^3
• 极化表面积: 42.66 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: 0
• Log P: 2.22
• LOG S: -3.39
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2