4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 461124
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c12c(cnn1cc(cn2)CN1CC(C(F)(F)F)OCC1)c1ccccc1
• Canonical SMILES: FC(C1OCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)(F)F
• InChI: InChI=1S/C18H17F3N4O/c19-18(20,21)16-12-24(6-7-26-16)10-13-8-22-17-15(9-23-25(17)11-13)14-4-2-1-3-5-14/h1-5,8-9,11,16H,6-7,10,12H2
• InChIKey: FNXZOYHOKPZGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(trifluoromethyl)morpholine
• 别名: 3-phenyl-6-{[2-(trifluoromethyl)morpholin-4-yl]methyl}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): 2.8401196
• LogD (pH = 7.4): 3.0348136
• Log P: 3.0379577
• 摩尔折射率: 101.6473 cm^3
• 极化性: 35.02729 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.0
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3