N-(1-methyl-1H-pyrazol-4-yl)-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)acetamide

• ChemBase编号: 699894
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: C(c1cc(CC2OCCN(CC(=O)Nc3cn(nc3)C)C2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-24-10-15(9-22-24)23-17(26)12-25-5-6-27-16(11-25)8-13-3-2-4-14(7-13)18(19,20)21/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3,(H,23,26)
• InChIKey: FYZUJKBCSXSNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)acetamide
• IUPAC传统名: N-(1-methylpyrazol-4-yl)-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)acetamide
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-2-{2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.434749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.065377
• LogD (pH = 7.4): 2.2593925
• Log P: 2.2625642
• 摩尔折射率: 107.3394 cm^3
• 极化性: 35.125904 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6