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

• ChemBase编号: 414622
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)COC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COCc1cc(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)ccc1OC
• InChI: InChI=1S/C22H25F2N3O2/c1-14(25-11-16-5-8-22(29-4)17(9-16)13-28-3)19-12-26-27(15(19)2)21-7-6-18(23)10-20(21)24/h5-10,12,14,25H,11,13H2,1-4H3
• InChIKey: FDHJZFNMLYGOOZ-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-methoxy-3-(methoxymethyl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-methoxy-3-(methoxymethyl)phenyl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-methoxy-3-(methoxymethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1533623
• LogD (pH = 7.4): 2.8250928
• Log P: 3.9615319
• 摩尔折射率: 110.3119 cm^3
• 极化性: 42.015343 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: 3.5
• LOG S: -5.62
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6