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

• ChemBase编号: 543303
• 分子式: C13H14ClN5O2
• 平均质量: 307.73556
• 单一同位素质量: 307.08360239
• SMILES: c1(C(=O)NC(c2ncn[nH]2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(c1ncn[nH]1)NC(=O)c1cc(NC(=O)C)ccc1Cl
• InChI: InChI=1S/C13H14ClN5O2/c1-7(12-15-6-16-19-12)17-13(21)10-5-9(18-8(2)20)3-4-11(10)14/h3-7H,1-2H3,(H,17,21)(H,18,20)(H,15,16,19)
• InChIKey: REKAILUVJQPWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.223392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.87252605
• LogD (pH = 7.4): 0.814211
• Log P: 0.87338537
• 摩尔折射率: 80.9959 cm^3
• 极化性: 29.23513 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.06
• LOG S: -2.81
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4