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

• ChemBase编号: 623758
• 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(NCc1cc(c(cc1)F)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)ccc1F
• InChI: InChI=1S/C20H20F3N3O/c1-12(24-10-14-4-6-17(22)20(8-14)27-3)16-11-25-26(13(16)2)19-7-5-15(21)9-18(19)23/h4-9,11-12,24H,10H2,1-3H3
• InChIKey: IZFOTMQYRBBLSH-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}[(4-fluoro-3-methoxyphenyl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(4-fluoro-3-methoxyphenyl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(4-fluoro-3-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.535219
• LogD (pH = 7.4): 3.2464612
• Log P: 4.228457
• 摩尔折射率: 98.9612 cm^3
• 极化性: 37.34104 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: 3.8
• LOG S: -5.52
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5