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

• ChemBase编号: 679934
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)CCc1c[nH]nc1
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)15-3-1-2-13(8-15)9-16-12-24(6-7-26-16)17(25)5-4-14-10-22-23-11-14/h1-3,8,10-11,16H,4-7,9,12H2,(H,22,23)
• InChIKey: KHVIZCOLCNTHCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7322628
• LogD (pH = 7.4): 2.7324038
• Log P: 2.7324057
• 摩尔折射率: 91.3556 cm^3
• 极化性: 33.752438 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5