5-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 522928
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: n1c(n(nc1CCSC)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CSCCc1nn(c(n1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C15H21N3O2S/c1-18-15(16-14(17-18)7-8-21-4)10-11-5-6-12(19-2)13(9-11)20-3/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: SLDVYUUWLHUSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 5-(3,4-dimethoxybenzyl)-1-methyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.778786
• LogD (pH = 7.4): 2.779069
• Log P: 2.7790725
• 摩尔折射率: 97.9301 cm^3
• 极化性: 32.915344 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.17
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7