4-(1-ethyl-1H-pyrazole-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 743032
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-2-24-11-14(10-22-24)17(25)23-6-7-26-16(12-23)9-13-4-3-5-15(8-13)18(19,20)21/h3-5,8,10-11,16H,2,6-7,9,12H2,1H3
• InChIKey: KSJFTDISJKDKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(1-ethylpyrazole-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-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): 2.788143
• LogD (pH = 7.4): 2.7881556
• Log P: 2.7881558
• 摩尔折射率: 102.6678 cm^3
• 极化性: 33.484676 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: 2.9
• LOG S: -4.95
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3