6-methyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-4H-pyran-2-carboxamide

• ChemBase编号: 564082
• 分子式: C11H12N4O3S
• 平均质量: 280.30298
• 单一同位素质量: 280.06301126
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H12N4O3S/c1-7-4-8(16)5-9(18-7)10(17)12-2-3-19-11-13-6-14-15-11/h4-6H,2-3H2,1H3,(H,12,17)(H,13,14,15)
• InChIKey: MLVIBGUFIUCJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyran-2-carboxamide
• 别名: 6-methyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30455652
• LogD (pH = 7.4): 0.022801029
• Log P: 0.30977917
• 摩尔折射率: 75.1647 cm^3
• 极化性: 26.760544 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.09
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5