{[2-(difluoromethoxy)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 428822
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: n1(c(c(cn1)C(NCc1c(OC(F)F)cccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccccc1OC(F)F)C
• InChI: InChI=1S/C21H23F2N3O2/c1-14(24-12-16-6-4-5-7-20(16)28-21(22)23)19-13-25-26(15(19)2)17-8-10-18(27-3)11-9-17/h4-11,13-14,21,24H,12H2,1-3H3
• InChIKey: ZSQWRJURFNMCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[2-(difluoromethoxy)benzyl]-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.087148
• LogD (pH = 7.4): 3.821547
• Log P: 4.5694385
• 摩尔折射率: 104.7841 cm^3
• 极化性: 40.226322 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.33
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7