1-(3,4-dimethoxyphenyl)-2-{1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethan-1-amine

• ChemBase编号: 642983
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(ncn1)Cc1ccc(cc1)C)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1ncnn1Cc1ccc(cc1)C)N
• InChI: InChI=1S/C20H24N4O2/c1-14-4-6-15(7-5-14)12-24-20(22-13-23-24)11-17(21)16-8-9-18(25-2)19(10-16)26-3/h4-10,13,17H,11-12,21H2,1-3H3
• InChIKey: ILLUPTNURBKEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-2-{1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethan-1-amine
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-2-{2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl}ethanamine
• 别名: 1-(3,4-dimethoxyphenyl)-2-[1-(4-methylbenzyl)-1H-1,2,4-triazol-5-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.121212274
• LogD (pH = 7.4): 0.887498
• Log P: 2.857326
• 摩尔折射率: 113.4983 cm^3
• 极化性: 39.128006 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.01
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7