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

• ChemBase编号: 723714
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(c(cc1)O)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H14N4O3/c1-6-5-8(3-4-9(6)17)11(18)13-7(2)10-14-12(19)16-15-10/h3-5,7,17H,1-2H3,(H,13,18)(H2,14,15,16,19)
• InChIKey: JVMBJPLTTXYFMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.251798
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.9669283
• LogD (pH = 7.4): 0.9125384
• Log P: 0.9676531
• 摩尔折射率: 68.1556 cm^3
• 极化性: 25.330414 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.32
• LOG S: -1.57
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3