{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2,3,6-trifluorophenyl)methyl]amine

• ChemBase编号: 523600
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: n1(c(c(cn1)C(NCc1c(c(ccc1F)F)F)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C20H20F3N3O/c1-12(24-10-17-18(21)8-9-19(22)20(17)23)16-11-25-26(13(16)2)14-4-6-15(27-3)7-5-14/h4-9,11-12,24H,10H2,1-3H3
• InChIKey: JQFFATKGECZJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2,3,6-trifluorophenyl)methyl]amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}[(2,3,6-trifluorophenyl)methyl]amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2,3,6-trifluorobenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5385656
• LogD (pH = 7.4): 4.018765
• Log P: 4.228457
• 摩尔折射率: 98.9612 cm^3
• 极化性: 37.328697 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.18
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5