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

• ChemBase编号: 570497
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)Cn1nccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)Cn1cccn1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)14-4-1-3-13(9-14)10-15-11-22(7-8-25-15)16(24)12-23-6-2-5-21-23/h1-6,9,15H,7-8,10-12H2
• InChIKey: ZVVOYRHIJOKMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethanone
• 别名: 4-(1H-pyrazol-1-ylacetyl)-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): 2.2516358
• LogD (pH = 7.4): 2.2517467
• Log P: 2.251748
• 摩尔折射率: 96.7476 cm^3
• 极化性: 31.937492 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: 2.88
• LOG S: -3.95
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4