4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 385042
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(c(n(nc1)CC)C)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1ncc(c1C)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-3-25-14(2)16(11-23-25)12-24-7-8-26-18(13-24)10-15-5-4-6-17(9-15)19(20,21)22/h4-6,9,11,18H,3,7-8,10,12-13H2,1-2H3
• InChIKey: HEHVLQQJMGNPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(1-ethyl-5-methyl-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): 2.306327
• LogD (pH = 7.4): 3.5325015
• Log P: 3.6311214
• 摩尔折射率: 107.4884 cm^3
• 极化性: 35.5692 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: 3.72
• LOG S: -4.69
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4