3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 676908
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc(C#CC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H20N4O2/c1-11(15-19-12(2)20-21-15)18-16(22)14-7-5-6-13(10-14)8-9-17(3,4)23/h5-7,10-11,23H,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: ZIWNICAINHEWRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.027054
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7749939
• LogD (pH = 7.4): 1.7655594
• Log P: 1.775406
• 摩尔折射率: 87.4573 cm^3
• 极化性: 32.85637 Å^3
• 极化表面积: 90.9 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: 1.46
• LOG S: -2.73
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5