4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 320237
• 分子式: C14H17F3N4O
• 平均质量: 314.3061896
• 单一同位素质量: 314.13544584
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CC(c1cc(N2CCOC(C2)C(F)(F)F)n2c(n1)ccn2)C
• InChI: InChI=1S/C14H17F3N4O/c1-9(2)10-7-13(21-12(19-10)3-4-18-21)20-5-6-22-11(8-20)14(15,16)17/h3-4,7,9,11H,5-6,8H2,1-2H3
• InChIKey: AQHUMSQMRLFRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(trifluoromethyl)morpholine
• 别名: 5-isopropyl-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): 3.021518
• LogD (pH = 7.4): 3.021562
• Log P: 3.0215626
• 摩尔折射率: 85.4432 cm^3
• 极化性: 27.524984 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.35
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3