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

• ChemBase编号: 353350
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-3-22-16-26(10-11-28-22)14-19-15-27(21-9-4-6-17(2)12-21)25-23(19)18-7-5-8-20(24)13-18/h4-9,12-13,15,22H,3,10-11,14,16H2,1-2H3
• InChIKey: KEMWOKLUGFSQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC传统名: 2-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}morpholine
• 别名: 2-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6930442
• LogD (pH = 7.4): 5.191647
• Log P: 5.410257
• 摩尔折射率: 111.0015 cm^3
• 极化性: 44.17739 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5