2-(4-fluorophenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 653513
• 分子式: C16H13FN4O2
• 平均质量: 312.2984232
• 单一同位素质量: 312.1022539
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1c(c2ccc(cc2)F)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1ccccc1C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H13FN4O2/c17-11-7-5-10(6-8-11)12-3-1-2-4-13(12)15(22)18-9-14-19-16(23)21-20-14/h1-8H,9H2,(H,18,22)(H2,19,20,21,23)
• InChIKey: VIKKQHNEGUGTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 4'-fluoro-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.4136
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9784703
• LogD (pH = 7.4): 1.9419394
• Log P: 1.97896
• 摩尔折射率: 81.9922 cm^3
• 极化性: 31.645918 Å^3
• 极化表面积: 82.59 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: 3
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.02
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4