6-methyl-4-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4H-pyran-2-carboxamide

• ChemBase编号: 705875
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc(=O)cc(o1)C)c1cnccc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N5O3/c1-10-7-12(22)8-13(24-10)16(23)18-6-4-14-19-15(21-20-14)11-3-2-5-17-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: CYFHKTYERBJYNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.66242695
• LogD (pH = 7.4): 0.5733817
• Log P: 0.67061657
• 摩尔折射率: 100.5335 cm^3
• 极化性: 33.002213 Å^3
• 极化表面积: 109.86 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: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.71
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5