4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 620434
• 分子式: C10H14F3N3O3S
• 平均质量: 313.2966696
• 单一同位素质量: 313.07079698
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H14F3N3O3S/c1-2-15-6-8(5-14-15)20(17,18)16-3-4-19-9(7-16)10(11,12)13/h5-6,9H,2-4,7H2,1H3
• InChIKey: HLFCJIKIKLDVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(1-ethylpyrazol-4-ylsulfonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.607657
• LogD (pH = 7.4): 0.6076596
• Log P: 0.6076596
• 摩尔折射率: 75.8561 cm^3
• 极化性: 24.884459 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.53
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3