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

• ChemBase编号: 844947
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)C
• InChI: InChI=1S/C21H24FN3O2/c1-24(11-12-26-2)14-16-15-25(17-7-5-4-6-8-17)23-21(16)19-10-9-18(27-3)13-20(19)22/h4-10,13,15H,11-12,14H2,1-3H3
• InChIKey: SLASAGGDTKYIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1508806
• LogD (pH = 7.4): 2.9119058
• Log P: 3.971592
• 摩尔折射率: 105.4497 cm^3
• 极化性: 41.95815 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.58
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6