2-chloro-N-[5-methyl-2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide

• ChemBase编号: 238333
• 分子式: C12H13ClN4O
• 平均质量: 264.71082
• 单一同位素质量: 264.07778874
• SMILES: c1(nnc([nH]1)C)c1c(NC(=O)CCl)cc(cc1)C
• Canonical SMILES: ClCC(=O)Nc1cc(C)ccc1c1nnc([nH]1)C
• InChI: InChI=1S/C12H13ClN4O/c1-7-3-4-9(12-14-8(2)16-17-12)10(5-7)15-11(18)6-13/h3-5H,6H2,1-2H3,(H,15,18)(H,14,16,17)
• InChIKey: ZIFUKRXYTLSTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[5-methyl-2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[5-methyl-2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide
• 别名: 2-chloro-N-[5-methyl-2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide

登记号

• MDL号: MFCD22391984
• PubChem SID: 164294243
• PubChem CID: 71756150

理论计算性质

• Acid pKa: 10.386185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3294584
• LogD (pH = 7.4): 1.3302249
• Log P: 1.3306347
• 摩尔折射率: 83.4287 cm^3
• 极化性: 26.781956 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.82

产品相关信息

• 纯度: 95%