2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 600828
• 分子式: C14H20F3N3O2
• 平均质量: 319.3227096
• 单一同位素质量: 319.15076156
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O2/c1-4-11-9(2)18-20(10(11)3)8-13(21)19-5-6-22-12(7-19)14(15,16)17/h12H,4-8H2,1-3H3
• InChIKey: VVAQESLCGHLLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 4-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6026356
• LogD (pH = 7.4): 1.604756
• Log P: 1.604783
• 摩尔折射率: 86.2398 cm^3
• 极化性: 27.770533 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4