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

• ChemBase编号: 776785
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: N1(C(=O)CCn2nccc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)15-4-1-3-14(11-15)12-16-13-23(9-10-26-16)17(25)5-8-24-7-2-6-22-24/h1-4,6-7,11,16H,5,8-10,12-13H2
• InChIKey: IXSUJEPICIBGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(pyrazol-1-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1H-pyrazol-1-yl)propanoyl]-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): 2.488626
• LogD (pH = 7.4): 2.488759
• Log P: 2.488761
• 摩尔折射率: 101.447 cm^3
• 极化性: 33.75364 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5