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

• ChemBase编号: 776547
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: n1(nc(c(c1)CNCc1cn(nc1)CC)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCc1cnn(c1)CC)c1ccccc1C
• InChI: InChI=1S/C24H26FN5O/c1-4-29-15-18(13-27-29)12-26-14-20-16-30(22-8-6-5-7-17(22)2)28-24(20)19-9-10-23(31-3)21(25)11-19/h5-11,13,15-16,26H,4,12,14H2,1-3H3
• InChIKey: QMUMNUDQNJPSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9252601
• LogD (pH = 7.4): 3.6256034
• Log P: 4.658082
• 摩尔折射率: 132.4173 cm^3
• 极化性: 47.502815 Å^3
• 极化表面积: 56.9 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: 1
• Log P: 3.7
• LOG S: -5.79
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6