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

• ChemBase编号: 584010
• 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)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H13ClN4O2/c1-7-15-10(17-16-7)6-14-12(19)11(18)8-4-2-3-5-9(8)13/h2-5,11,18H,6H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: YROWNJNJEOJYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.040748
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9872597
• LogD (pH = 7.4): 0.9781766
• Log P: 0.98771787
• 摩尔折射率: 71.653 cm^3
• 极化性: 26.914576 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: 0.83
• LOG S: -1.96
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4