2-methyl-5-{[4-phenyl-5-(2-phenylpropyl)-1H-imidazol-1-yl]methyl}pyrazine

• ChemBase编号: 595047
• 分子式: C24H24N4
• 平均质量: 368.47416
• 单一同位素质量: 368.20009679
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)CC(c1ccccc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1cnc(c1CC(c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C24H24N4/c1-18(20-9-5-3-6-10-20)13-23-24(21-11-7-4-8-12-21)27-17-28(23)16-22-15-25-19(2)14-26-22/h3-12,14-15,17-18H,13,16H2,1-2H3
• InChIKey: JRXXHRJXNJCSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[4-phenyl-5-(2-phenylpropyl)-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[4-phenyl-5-(2-phenylpropyl)imidazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[4-phenyl-5-(2-phenylpropyl)-1H-imidazol-1-yl]methyl}pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6252205
• LogD (pH = 7.4): 4.1809316
• Log P: 4.2009735
• 摩尔折射率: 111.9601 cm^3
• 极化性: 44.47201 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.48
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6