N-[(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)methyl]-2-methylpropanamide

• ChemBase编号: 638503
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c(ncn1)c1ccc(CNC(=O)C(C)C)cc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)c1ncnn1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H21FN4O/c1-14(2)20(26)22-11-15-3-7-17(8-4-15)19-23-13-24-25(19)12-16-5-9-18(21)10-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)
• InChIKey: IQZDYJXKFHEVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)methyl]-2-methylpropanamide
• IUPAC传统名: N-[(4-{2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}phenyl)methyl]-2-methylpropanamide
• 别名: N-{4-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]benzyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.287602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7945874
• LogD (pH = 7.4): 3.7946677
• Log P: 3.7946687
• 摩尔折射率: 121.1847 cm^3
• 极化性: 37.935177 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6