1-(4-fluorophenyl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 511596
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)C(n1cncc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)C(n1cncc1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN5/c1-12(2)10-16-20-17(13(3)22-9-8-19-11-22)23(21-16)15-6-4-14(18)5-7-15/h4-9,11-13H,10H2,1-3H3
• InChIKey: QMNJHTZSNFXJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-5-[1-(imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-isobutyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1926794
• LogD (pH = 7.4): 3.7637436
• Log P: 3.8273628
• 摩尔折射率: 88.4961 cm^3
• 极化性: 33.46981 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.48
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5