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

• ChemBase编号: 681305
• 分子式: C16H14FN5O2
• 平均质量: 327.3130632
• 单一同位素质量: 327.11315293
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(F)ccc1)Cn1c(=O)cccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1cccc(c1)F)Cn1ccccc1=O
• InChI: InChI=1S/C16H14FN5O2/c17-11-4-3-5-12(8-11)22-15(19-14(20-22)9-13(18)23)10-21-7-2-1-6-16(21)24/h1-8H,9-10H2,(H2,18,23)
• InChIKey: JCNNJWAFFDRRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-fluorophenyl)-5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-fluorophenyl)-5-[(2-oxopyridin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(3-fluorophenyl)-5-[(2-oxopyridin-1(2H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.025721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3996851
• LogD (pH = 7.4): 1.399733
• Log P: 1.3997335
• 摩尔折射率: 87.4245 cm^3
• 极化性: 32.170868 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.18
• 极化表面积: 95.8 Å^2
• 可自由旋转的化学键: 5