N-{4-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]phenyl}acetamide

• ChemBase编号: 486613
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)Cc1cnccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H20N4O/c1-17(28)26-21-11-9-20(10-12-21)23-22(19-7-3-2-4-8-19)25-16-27(23)15-18-6-5-13-24-14-18/h2-14,16H,15H2,1H3,(H,26,28)
• InChIKey: JBSICBPVMLRZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]phenyl}acetamide
• 别名: N-{4-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.157369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.017826
• LogD (pH = 7.4): 3.416284
• Log P: 3.423265
• 摩尔折射率: 111.0061 cm^3
• 极化性: 44.47578 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.04
• LOG S: -3.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5