N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3,4-dimethoxybenzamide

• ChemBase编号: 786585
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: n1(c(nnc1SCC)C(NC(=O)c1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C16H22N4O3S/c1-6-24-16-19-18-14(20(16)3)10(2)17-15(21)11-7-8-12(22-4)13(9-11)23-5/h7-10H,6H2,1-5H3,(H,17,21)
• InChIKey: NWHBKDYPFBTGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3,4-dimethoxybenzamide
• IUPAC传统名: N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}-3,4-dimethoxybenzamide
• 别名: N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.638021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8088479
• LogD (pH = 7.4): 1.8088746
• Log P: 1.808875
• 摩尔折射率: 96.4907 cm^3
• 极化性: 35.961914 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -4.64
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4