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

• ChemBase编号: 726646
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: n1(nc(c(c1)CN(CCOC)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccc(cc1)OC)c1ccccc1F)C
• InChI: InChI=1S/C21H24FN3O2/c1-24(12-13-26-2)14-17-15-25(20-7-5-4-6-19(20)22)23-21(17)16-8-10-18(27-3)11-9-16/h4-11,15H,12-14H2,1-3H3
• InChIKey: YKWNXSYLHQROPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-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): 1.1477575
• LogD (pH = 7.4): 2.908313
• Log P: 3.971592
• 摩尔折射率: 105.4497 cm^3
• 极化性: 41.9574 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.61
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8