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

• ChemBase编号: 684087
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-4-18(15-7-10-19(26-2)20(11-15)27-3)23-12-16-13-24-25-21(16)14-5-8-17(22)9-6-14/h5-11,13,18,23H,4,12H2,1-3H3,(H,24,25)
• InChIKey: JOYVVIQVBVVFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3060814
• LogD (pH = 7.4): 2.7522867
• Log P: 4.359784
• 摩尔折射率: 104.4558 cm^3
• 极化性: 41.249096 Å^3
• 极化表面积: 59.17 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: 2
• Log P: 3.25
• LOG S: -3.66
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 8