{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2-fluoro-4-methoxyphenyl)methyl]amine

• ChemBase编号: 319540
• 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(cc(cc1)OC)F)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(c(c1)F)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H20F3N3O/c1-12(24-10-14-4-6-16(27-3)9-18(14)22)17-11-25-26(13(17)2)20-7-5-15(21)8-19(20)23/h4-9,11-12,24H,10H2,1-3H3
• InChIKey: XVGIUIWBEXXSIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8847702
• LogD (pH = 7.4): 3.609636
• Log P: 4.228457
• 摩尔折射率: 98.9612 cm^3
• 极化性: 37.34053 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: 4.0
• LOG S: -5.31
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5