4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 783814
• 分子式: C11H16F3N3O3S
• 平均质量: 327.3232496
• 单一同位素质量: 327.08644705
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H16F3N3O3S/c1-3-17-8(2)9(6-15-17)21(18,19)16-4-5-20-10(7-16)11(12,13)14/h6,10H,3-5,7H2,1-2H3
• InChIKey: QESKAUZFXJNZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine

理论计算性质

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.02

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8072109
• LogD (pH = 7.4): 0.80722076
• Log P: 0.80722094
• 摩尔折射率: 81.0058 cm^3
• 极化性: 26.603745 Å^3
• 极化表面积: 64.43 Å^2