2,2-dimethyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 514900
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(C1=CC(=O)CC(O1)(C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C12H16N4O3S/c1-12(2)6-8(17)5-9(19-12)10(18)13-3-4-20-11-14-7-15-16-11/h5,7H,3-4,6H2,1-2H3,(H,13,18)(H,14,15,16)
• InChIKey: BTXZMORKEGBFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-4-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3,4-dihydro-2H-pyran-6-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): 0.40205202
• LogD (pH = 7.4): 0.120296635
• Log P: 0.40727475
• 摩尔折射率: 78.1788 cm^3
• 极化性: 28.836071 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: -0.11
• LOG S: -2.58
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5