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

• ChemBase编号: 660296
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: n1(nc(c(c1)CN(CC)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C
• InChI: InChI=1S/C21H24FN3O/c1-5-24(3)13-17-14-25(19-9-7-6-8-15(19)2)23-21(17)16-10-11-20(26-4)18(22)12-16/h6-12,14H,5,13H2,1-4H3
• InChIKey: STNORZATCHAZJC-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})methylamine
• IUPAC传统名: ethyl({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.693614
• LogD (pH = 7.4): 3.2922983
• Log P: 4.888797
• 摩尔折射率: 104.196 cm^3
• 极化性: 41.20411 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.28
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4