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

• ChemBase编号: 649614
• 分子式: C13H14ClN5O3
• 平均质量: 323.73496
• 单一同位素质量: 323.07851701
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(ccc(c1)NC(=O)C)Cl)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NC(c1n[nH]c(=O)[nH]1)C)Cl
• InChI: InChI=1S/C13H14ClN5O3/c1-6(11-17-13(22)19-18-11)15-12(21)9-5-8(16-7(2)20)3-4-10(9)14/h3-6H,1-2H3,(H,15,21)(H,16,20)(H2,17,18,19,22)
• InChIKey: DXGXZBHZVJJIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-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: 8.143079
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.59863955
• LogD (pH = 7.4): 0.53327805
• Log P: 0.5995521
• 摩尔折射率: 80.8013 cm^3
• 极化性: 29.812164 Å^3
• 极化表面积: 111.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.31
• LOG S: -2.61
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 4