5-[(methylsulfanyl)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 557264
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1oc(cc1)CSC)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C11H14N4O3S/c1-6(9-13-11(17)15-14-9)12-10(16)8-4-3-7(18-8)5-19-2/h3-4,6H,5H2,1-2H3,(H,12,16)(H2,13,14,15,17)
• InChIKey: KCJKYAPNGUWUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-[(methylthio)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.382418
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.45264
• LogD (pH = 7.4): 0.41353217
• Log P: 0.45316616
• 摩尔折射率: 71.0514 cm^3
• 极化性: 26.619385 Å^3
• 极化表面积: 95.73 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: 4
• 质子供体: 3
• Log P: -0.81
• LOG S: -1.88
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5