({1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)dimethylamine

• ChemBase编号: 352939
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(nn1Cc1ccccc1)Cc1cc(c(cc1)OC)OC)CN(C)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)CN(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-24(2)15-21-22-20(23-25(21)14-16-8-6-5-7-9-16)13-17-10-11-18(26-3)19(12-17)27-4/h5-12H,13-15H2,1-4H3
• InChIKey: FXUCENNUYYEXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)dimethylamine
• IUPAC传统名: ({2-benzyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[1-benzyl-3-(3,4-dimethoxybenzyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4672055
• LogD (pH = 7.4): 3.3813736
• Log P: 3.423313
• 摩尔折射率: 118.8905 cm^3
• 极化性: 41.04665 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.4
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8