5-methyl-1-(3-methylbutyl)-4-phenyl-1H-imidazole

• ChemBase编号: 336948
• 分子式: C15H20N2
• 平均质量: 228.3327
• 单一同位素质量: 228.16264865
• SMILES: n1c(c(n(c1)CCC(C)C)C)c1ccccc1
• Canonical SMILES: CC(CCn1cnc(c1C)c1ccccc1)C
• InChI: InChI=1S/C15H20N2/c1-12(2)9-10-17-11-16-15(13(17)3)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: ALOFYOIPARNXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylbutyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-methyl-1-(3-methylbutyl)-4-phenylimidazole
• 别名: 5-methyl-1-(3-methylbutyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2484426
• LogD (pH = 7.4): 3.8916664
• Log P: 3.922007
• 摩尔折射率: 72.2456 cm^3
• 极化性: 29.086758 Å^3
• 极化表面积: 17.82 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: 1
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.32
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4