ethyl({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 394279
• 分子式: C24H26FN5
• 平均质量: 403.4951432
• 单一同位素质量: 403.21722408
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C24H26FN5/c1-4-29(15-19-13-26-28(3)14-19)16-21-17-30(23-10-5-7-18(2)11-23)27-24(21)20-8-6-9-22(25)12-20/h5-14,17H,4,15-16H2,1-3H3
• InChIKey: GECMJDPEIQMKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7045658
• LogD (pH = 7.4): 4.471609
• Log P: 5.198801
• 摩尔折射率: 131.2488 cm^3
• 极化性: 46.85296 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.32
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6