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

• ChemBase编号: 646709
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(cn(nc1)CC)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-2-24-12-15(10-22-24)11-23-6-7-25-17(13-23)9-14-4-3-5-16(8-14)18(19,20)21/h3-5,8,10,12,17H,2,6-7,9,11,13H2,1H3
• InChIKey: XKCUIBTWHSGESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-[(1-ethylpyrazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): 2.3210397
• LogD (pH = 7.4): 3.3707345
• Log P: 3.43156
• 摩尔折射率: 102.3387 cm^3
• 极化性: 33.81892 Å^3
• 极化表面积: 30.29 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: 3.5
• LOG S: -4.25
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4