5-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-2-methylphenol

• ChemBase编号: 578937
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2n(c3cc(c(cc3)C)O)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1c1ccc(c(c1)O)C
• InChI: InChI=1S/C17H20N4O/c1-3-4-5-16-19-11-14(20-16)17-18-8-9-21(17)13-7-6-12(2)15(22)10-13/h6-11,22H,3-5H2,1-2H3,(H,19,20)
• InChIKey: FOHFLYCCEACUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-2-methylphenol
• IUPAC传统名: 5-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methylphenol
• 别名: 5-(2'-butyl-1H,1'H-2,4'-biimidazol-1-yl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 10.377482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6419377
• LogD (pH = 7.4): 3.944952
• Log P: 3.951155
• 摩尔折射率: 106.9825 cm^3
• 极化性: 34.17648 Å^3
• 极化表面积: 66.73 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: 2
• Log P: 4.09
• LOG S: -4.27
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5