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

• ChemBase编号: 646801
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(nc(nn1CCCC)CC(C)C)C(n1c(ncc1)C)C
• Canonical SMILES: CCCCn1nc(nc1C(n1ccnc1C)C)CC(C)C
• InChI: InChI=1S/C16H27N5/c1-6-7-9-21-16(18-15(19-21)11-12(2)3)13(4)20-10-8-17-14(20)5/h8,10,12-13H,6-7,9,11H2,1-5H3
• InChIKey: WYUMHZFICZITLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-[1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-butyl-3-isobutyl-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 2.4424624
• LogD (pH = 7.4): 3.3113496
• Log P: 3.5299146
• 摩尔折射率: 97.1357 cm^3
• 极化性: 32.5975 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.69
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7