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

• ChemBase编号: 394387
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c2c(cc(cc2)OC)OC)c(c[nH]n1)CNCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CCNCc1c[nH]nc1c1ccc(cc1OC)OC
• InChI: InChI=1S/C22H27N3O4/c1-26-17-6-5-15(20(11-17)28-3)9-10-23-13-16-14-24-25-22(16)19-8-7-18(27-2)12-21(19)29-4/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,25)
• InChIKey: LYLBXVPNLGAOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313016
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.067271784
• LogD (pH = 7.4): 1.0984743
• Log P: 3.2513037
• 摩尔折射率: 112.978 cm^3
• 极化性: 44.7242 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.86
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6