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

• ChemBase编号: 411037
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CC)C
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)C
• InChI: InChI=1S/C20H22FN3O/c1-4-23(2)13-15-14-24(16-8-6-5-7-9-16)22-20(15)18-11-10-17(25-3)12-19(18)21/h5-12,14H,4,13H2,1-3H3
• InChIKey: IGNYMMFIMJRHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: ethyl({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})methylamine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 1.183385
• LogD (pH = 7.4): 2.7849233
• Log P: 4.3753753
• 摩尔折射率: 99.1548 cm^3
• 极化性: 39.444122 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: 4.59
• LOG S: -4.04
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4