2-[1-(2-methylphenyl)-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 600685
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1(c(nc(n1)CC(=O)N)CCSC)c1c(C)cccc1
• Canonical SMILES: CSCCc1nc(nn1c1ccccc1C)CC(=O)N
• InChI: InChI=1S/C14H18N4OS/c1-10-5-3-4-6-11(10)18-14(7-8-20-2)16-13(17-18)9-12(15)19/h3-6H,7-9H2,1-2H3,(H2,15,19)
• InChIKey: VUHGZAWRDAYCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylphenyl)-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-methylphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-methylphenyl)-5-[2-(methylthio)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.028156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5569744
• LogD (pH = 7.4): 2.557051
• Log P: 2.557052
• 摩尔折射率: 82.9476 cm^3
• 极化性: 31.679098 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.9
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6