4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 840505
• 分子式: C10H13ClF3N3O3S
• 平均质量: 347.7417296
• 单一同位素质量: 347.03182463
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCOC(C1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C10H13ClF3N3O3S/c1-6-8(9(11)16(2)15-6)21(18,19)17-3-4-20-7(5-17)10(12,13)14/h7H,3-5H2,1-2H3
• InChIKey: FSAPJUIIPQKHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(5-chloro-1,3-dimethyl-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): 0.7012589
• LogD (pH = 7.4): 0.7012769
• Log P: 0.70127714
• 摩尔折射率: 80.5049 cm^3
• 极化性: 26.875778 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.28
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2