N-[(2,4-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 692712
• 分子式: C16H12F2N4O
• 平均质量: 314.2894864
• 单一同位素质量: 314.09791746
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCc2c(cc(cc2)F)F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C16H12F2N4O/c17-11-6-5-10(14(18)7-11)8-19-16(23)13-4-2-1-3-12(13)15-20-9-21-22-15/h1-7,9H,8H2,(H,19,23)(H,20,21,22)
• InChIKey: QXQMSXVWVGMXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(2,4-difluorobenzyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9958484
• LogD (pH = 7.4): 2.9805093
• Log P: 2.9960876
• 摩尔折射率: 93.3511 cm^3
• 极化性: 30.179642 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.03
• LOG S: -3.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4