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

• ChemBase编号: 238250
• 分子式: C12H13ClN4O
• 平均质量: 264.71082
• 单一同位素质量: 264.07778874
• SMILES: n1c(n[nH]c1C)c1cc(NC(=O)CCl)c(cc1)C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1C)c1n[nH]c(n1)C
• InChI: InChI=1S/C12H13ClN4O/c1-7-3-4-9(12-14-8(2)16-17-12)5-10(7)15-11(18)6-13/h3-5H,6H2,1-2H3,(H,15,18)(H,14,16,17)
• InChIKey: XNMYLJYECNIIMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22375361
• PubChem SID: 164294160
• PubChem CID: 71756129

理论计算性质

• Acid pKa: 12.132848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6078181
• LogD (pH = 7.4): 2.608002
• Log P: 2.608012
• 摩尔折射率: 83.4287 cm^3
• 极化性: 26.774609 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

• 熔点: 297 - 299°C
• 疏水性(logP): 1.749

产品相关信息

• 纯度: 95%