5-acetyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 517156
• 分子式: C11H12N4O3S
• 平均质量: 280.30298
• 单一同位素质量: 280.06301126
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1sc(cc1)C(=O)C)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C11H12N4O3S/c1-5(9-13-11(18)15-14-9)12-10(17)8-4-3-7(19-8)6(2)16/h3-5H,1-2H3,(H,12,17)(H2,13,14,15,18)
• InChIKey: YVEWKGIXNBHVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.382434
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3602392
• LogD (pH = 7.4): 0.32113272
• Log P: 0.36076534
• 摩尔折射率: 68.2103 cm^3
• 极化性: 25.48515 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.94
• LOG S: -1.75
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 4