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

• ChemBase编号: 522257
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: n1(nc(c(c1)CN(Cc1cn(nc1)C)CC)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)Cc1cnn(c1)C
• InChI: InChI=1S/C25H28FN5O/c1-5-30(15-19-13-27-29(3)14-19)16-21-17-31(23-9-7-6-8-18(23)2)28-25(21)20-10-11-24(32-4)22(26)12-20/h6-14,17H,5,15-16H2,1-4H3
• InChIKey: LILCVNXADODBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5468187
• LogD (pH = 7.4): 4.3138704
• Log P: 5.04113
• 摩尔折射率: 137.712 cm^3
• 极化性: 49.347485 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.64
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6