2-{[(2-methylphenyl)methyl]sulfanyl}-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

• ChemBase编号: 349900
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1c([nH]nc1)CNC(=O)CSCc1c(C)cccc1
• Canonical SMILES: O=C(NCc1ncn[nH]1)CSCc1ccccc1C
• InChI: InChI=1S/C13H16N4OS/c1-10-4-2-3-5-11(10)7-19-8-13(18)14-6-12-15-9-16-17-12/h2-5,9H,6-8H2,1H3,(H,14,18)(H,15,16,17)
• InChIKey: UUYDQSBYRNCDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]sulfanyl}-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]sulfanyl}-N-(2H-1,2,4-triazol-3-ylmethyl)acetamide
• 别名: 2-[(2-methylbenzyl)thio]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.29105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3556284
• LogD (pH = 7.4): 1.3052375
• Log P: 1.3563828
• 摩尔折射率: 78.3469 cm^3
• 极化性: 29.254929 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.44
• LOG S: -2.86
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6