5-(2-methyl-1H-imidazol-4-yl)-1-(2-methylprop-2-en-1-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 406213
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C17H18N4/c1-12(2)10-21-11-19-16(14-7-5-4-6-8-14)17(21)15-9-18-13(3)20-15/h4-9,11H,1,10H2,2-3H3,(H,18,20)
• InChIKey: KNKJKCXPDZXXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1H-imidazol-4-yl)-1-(2-methylprop-2-en-1-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2-methyl-1H-imidazol-4-yl)-1-(2-methylprop-2-en-1-yl)-4-phenylimidazole
• 别名: 2-methyl-3'-(2-methylprop-2-en-1-yl)-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.648296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.372887
• LogD (pH = 7.4): 3.0239344
• Log P: 3.0438101
• 摩尔折射率: 84.1556 cm^3
• 极化性: 34.88142 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.96
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4