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

• ChemBase编号: 342113
• 分子式: C12H13ClN4O2
• 平均质量: 280.71022
• 单一同位素质量: 280.07270336
• SMILES: n1c(n[nH]c1C)CNC(=O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H13ClN4O2/c1-7-15-11(17-16-7)6-14-12(19)5-8-2-3-10(18)9(13)4-8/h2-4,18H,5-6H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: HEIQUPFVNKCDQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.900897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4142321
• LogD (pH = 7.4): 1.2958108
• Log P: 1.416281
• 摩尔折射率: 72.2957 cm^3
• 极化性: 26.916853 Å^3
• 极化表面积: 90.9 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: -0.1
• LOG S: -1.89
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4