N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide

• ChemBase编号: 837936
• 分子式: C12H17F3N4O2
• 平均质量: 306.2841896
• 单一同位素质量: 306.13036046
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O2/c1-8-9(5-18(2)17-8)16-11(20)7-19-3-4-21-10(6-19)12(13,14)15/h5,10H,3-4,6-7H2,1-2H3,(H,16,20)
• InChIKey: MYJDBEHOEOPXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.327527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44623148
• LogD (pH = 7.4): 0.45784816
• Log P: 0.45804775
• 摩尔折射率: 82.0397 cm^3
• 极化性: 25.750715 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4