[(2,3-dimethoxyphenyl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 428845
• 分子式: C26H26FN3O2
• 平均质量: 431.5019432
• 单一同位素质量: 431.20090531
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCc1c(c(OC)ccc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1OC)CNCc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C26H26FN3O2/c1-18-7-13-23(14-8-18)30-17-21(25(29-30)19-9-11-22(27)12-10-19)16-28-15-20-5-4-6-24(31-2)26(20)32-3/h4-14,17,28H,15-16H2,1-3H3
• InChIKey: KCFTUAITJSMJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: (2,3-dimethoxybenzyl){[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0781977
• LogD (pH = 7.4): 4.8008056
• Log P: 5.7157426
• 摩尔折射率: 125.2285 cm^3
• 极化性: 49.627594 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.19
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6