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

• ChemBase编号: 770759
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H26FN5O/c1-4-29(15-18-13-26-28(2)14-18)16-19-17-30(20-8-6-5-7-9-20)27-24(19)22-11-10-21(31-3)12-23(22)25/h5-14,17H,4,15-16H2,1-3H3
• InChIKey: XNVOANIYXUJACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.038425
• LogD (pH = 7.4): 3.8049746
• Log P: 4.5277085
• 摩尔折射率: 132.6708 cm^3
• 极化性: 47.587772 Å^3
• 极化表面积: 48.11 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: 6
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6