N-methyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 678502
• 分子式: C11H14N4OS2
• 平均质量: 282.38506
• 单一同位素质量: 282.06090309
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C11H14N4OS2/c1-8-12-11(14-13-8)18-7-10(16)15(2)5-9-3-4-17-6-9/h3-4,6H,5,7H2,1-2H3,(H,12,13,14)
• InChIKey: RXOZZYIPBIOUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8168992
• LogD (pH = 7.4): 1.7685384
• Log P: 1.8175671
• 摩尔折射率: 75.3423 cm^3
• 极化性: 27.959232 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.308698
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.28
• LOG S: -2.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3