N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 320741
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1c(n[nH]c1C)CNC(=O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C13H16N4OS/c1-9-15-12(17-16-9)8-14-13(18)7-10-3-5-11(19-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,17)
• InChIKey: DULQZEJRVGGALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: 2-[4-(methylthio)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.045211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7886719
• LogD (pH = 7.4): 1.7796805
• Log P: 1.7891291
• 摩尔折射率: 78.2689 cm^3
• 极化性: 29.229057 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5