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

• ChemBase编号: 595570
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1(c(c(nc1)c1ccccc1)C(CCC)C)Cc1ncc(nc1)C
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C20H24N4/c1-4-8-15(2)20-19(17-9-6-5-7-10-17)23-14-24(20)13-18-12-21-16(3)11-22-18/h5-7,9-12,14-15H,4,8,13H2,1-3H3
• InChIKey: TVLFTKHXMABDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[5-(pentan-2-yl)-4-phenylimidazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[5-(1-methylbutyl)-4-phenyl-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): 3.0363753
• LogD (pH = 7.4): 3.5714324
• Log P: 3.5896916
• 摩尔折射率: 96.3891 cm^3
• 极化性: 38.607967 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: 3.85
• LOG S: -4.83
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6