{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})amine

• ChemBase编号: 395200
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: n1(c(c(cn1)C(NCc1c(OCC=C)cccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: C=CCOc1ccccc1CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C22H23F2N3O/c1-4-11-28-22-8-6-5-7-17(22)13-25-15(2)19-14-26-27(16(19)3)21-10-9-18(23)12-20(21)24/h4-10,12,14-15,25H,1,11,13H2,2-3H3
• InChIKey: YNRFBPQDRNCSIS-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-(prop-2-en-1-yloxy)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})amine
• 别名: N-[2-(allyloxy)benzyl]-1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3086627
• LogD (pH = 7.4): 4.042879
• Log P: 4.817005
• 摩尔折射率: 107.9075 cm^3
• 极化性: 41.071762 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.64
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8