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

• ChemBase编号: 774327
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1(nc(c(c1)CN1CCOCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C22H24FN3O2/c1-16-5-3-4-6-20(16)26-15-18(14-25-9-11-28-12-10-25)22(24-26)17-7-8-21(27-2)19(23)13-17/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: HYVSYLAVYMUQLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1700017
• LogD (pH = 7.4): 4.2478175
• Log P: 4.3134885
• 摩尔折射率: 108.5219 cm^3
• 极化性: 42.984097 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: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.49
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4