N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-methylpropanamide

• ChemBase编号: 693298
• 分子式: C12H13FN4O
• 平均质量: 248.2562232
• 单一同位素质量: 248.10733928
• SMILES: n1(c2cc(NC(=O)C(C)C)c(cc2)F)cnnc1
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C12H13FN4O/c1-8(2)12(18)16-11-5-9(3-4-10(11)13)17-6-14-15-7-17/h3-8H,1-2H3,(H,16,18)
• InChIKey: LHPBIUBNGIPBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-2-methylpropanamide
• 别名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.783304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3997571
• LogD (pH = 7.4): 1.3998743
• Log P: 1.399893
• 摩尔折射率: 78.5034 cm^3
• 极化性: 24.784878 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.61
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3