1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase编号: 709723
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc(nn1CC)Cc1sccc1)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1nc(nn1CC)Cc1cccs1)N
• InChI: InChI=1S/C19H24N4O2S/c1-4-23-19(21-18(22-23)11-14-6-5-9-26-14)12-15(20)13-7-8-16(24-2)17(10-13)25-3/h5-10,15H,4,11-12,20H2,1-3H3
• InChIKey: SZGLKAGDXPKUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
• 别名: 1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(2-thienylmethyl)-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): 0.0026333134
• LogD (pH = 7.4): 1.1494613
• Log P: 3.1358285
• 摩尔折射率: 114.8293 cm^3
• 极化性: 39.627243 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.63
• LOG S: -3.15
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8