4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 762389
• 分子式: C12H16F3N3O2
• 平均质量: 291.2695496
• 单一同位素质量: 291.11946143
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O2/c1-8(2)18-6-9(5-16-18)11(19)17-3-4-20-10(7-17)12(13,14)15/h5-6,8,10H,3-4,7H2,1-2H3
• InChIKey: WAJMNDZRDPMLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(1-isopropylpyrazole-4-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2688321
• LogD (pH = 7.4): 1.268844
• Log P: 1.2688441
• 摩尔折射率: 77.1954 cm^3
• 极化性: 24.125578 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3