5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 791704
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(nc([nH]n1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)c1nccnc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C17H16N6O3/c1-17(2,25)6-5-11-3-4-13(26-11)16(24)20-10-14-21-15(23-22-14)12-9-18-7-8-19-12/h3-4,7-9,25H,10H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: BNZUTAAOAVCKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.24655
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.05570412
• LogD (pH = 7.4): -0.11102329
• Log P: -0.05494783
• 摩尔折射率: 101.3327 cm^3
• 极化性: 34.692562 Å^3
• 极化表面积: 129.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.53
• 极化表面积: 129.82 Å^2
• 可自由旋转的化学键: 6