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

• ChemBase编号: 863260
• 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)CN1CC(OCC1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(c1)CN1CCOC(C1)(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O/c1-17-4-10-21(11-5-17)27-15-19(14-26-12-13-28-23(2,3)16-26)22(25-27)18-6-8-20(24)9-7-18/h4-11,15H,12-14,16H2,1-3H3
• InChIKey: SVNPIWOPNXYPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3412776
• LogD (pH = 7.4): 4.9010816
• Log P: 5.168311
• 摩尔折射率: 111.1157 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: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.72
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4