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

• ChemBase编号: 586555
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1C(COCC1)CC
• Canonical SMILES: CCC1COCCN1Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H26FN3O/c1-3-21-16-28-13-12-26(21)14-19-15-27(22-10-4-17(2)5-11-22)25-23(19)18-6-8-20(24)9-7-18/h4-11,15,21H,3,12-14,16H2,1-2H3
• InChIKey: CYAAZAUMEPGABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC传统名: 3-ethyl-4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}morpholine
• 别名: 3-ethyl-4-{[3-(4-fluorophenyl)-1-(4-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): 3.6423156
• LogD (pH = 7.4): 5.1700964
• Log P: 5.410257
• 摩尔折射率: 111.0015 cm^3
• 极化性: 44.172516 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: 4.4
• LOG S: -4.72
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5