2-(4-fluorophenyl)-2-hydroxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 496880
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: n1c(n[nH]c1CCNC(=O)C(c1ccc(cc1)F)O)c1cnccc1
• Canonical SMILES: O=C(C(c1ccc(cc1)F)O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H16FN5O2/c18-13-5-3-11(4-6-13)15(24)17(25)20-9-7-14-21-16(23-22-14)12-2-1-8-19-10-12/h1-6,8,10,15,24H,7,9H2,(H,20,25)(H,21,22,23)
• InChIKey: PYZVALALERTPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.985339
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3626636
• LogD (pH = 7.4): 1.2736161
• Log P: 1.3708533
• 摩尔折射率: 100.3938 cm^3
• 极化性: 34.114555 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6