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

• ChemBase编号: 777842
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: c1(cn(nc1)C)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-22-10-14(9-21-22)11-23-5-6-24-16(12-23)8-13-3-2-4-15(7-13)17(18,19)20/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3
• InChIKey: CCQPWTDODWTUMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.83
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.9021792
• LogD (pH = 7.4): 3.0045373
• Log P: 3.074752
• 摩尔折射率: 97.5901 cm^3
• 极化性: 31.996489 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3