4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2,2-dimethylmorpholine

• ChemBase编号: 830343
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-23(2)16-26(11-12-29-23)14-17-15-27(18-7-5-4-6-8-18)25-22(17)20-10-9-19(28-3)13-21(20)24/h4-10,13,15H,11-12,14,16H2,1-3H3
• InChIKey: JICLPJAIBHADJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0865834
• LogD (pH = 7.4): 4.378659
• Log P: 4.4972186
• 摩尔折射率: 112.5377 cm^3
• 极化性: 44.913055 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.82
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5