2-[5-(4-acetylphenoxymethyl)-1-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 645919
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: n1(c(nc(n1)CC(=O)N)COc1ccc(C(=O)C)cc1)c1c(F)cccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccccc1F)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H17FN4O3/c1-12(25)13-6-8-14(9-7-13)27-11-19-22-18(10-17(21)26)23-24(19)16-5-3-2-4-15(16)20/h2-9H,10-11H2,1H3,(H2,21,26)
• InChIKey: LPBHTQDZRYJVCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1918006
• LogD (pH = 7.4): 2.191803
• Log P: 2.191803
• 摩尔折射率: 97.4065 cm^3
• 极化性: 36.95798 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.42
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 7