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

• ChemBase编号: 441824
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)Cn1ccc(n1)C
• InChI: InChI=1S/C18H20F3N3O2/c1-13-5-6-24(22-13)12-17(25)23-7-8-26-16(11-23)10-14-3-2-4-15(9-14)18(19,20)21/h2-6,9,16H,7-8,10-12H2,1H3
• InChIKey: JRUOKSGHECZHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethanone
• 别名: 4-[(3-methyl-1H-pyrazol-1-yl)acetyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3822327
• LogD (pH = 7.4): 2.3831072
• Log P: 2.3831184
• 摩尔折射率: 101.3391 cm^3
• 极化性: 33.679176 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4