2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

• ChemBase编号: 764289
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2n(CC(=O)Nc3c(C)cccc3)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H23N5O/c1-3-4-9-17-21-12-16(22-17)19-20-10-11-24(19)13-18(25)23-15-8-6-5-7-14(15)2/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: RCHSXEOTZCWZNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.609606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1689894
• LogD (pH = 7.4): 3.5024781
• Log P: 3.509047
• 摩尔折射率: 109.2666 cm^3
• 极化性: 37.76049 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.91
• LOG S: -4.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7