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

• ChemBase编号: 694736
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)c1ncc[nH]1
• Canonical SMILES: Cc1ncc(nc1)Cn1cnc(c1c1[nH]ccn1)c1ccccc1
• InChI: InChI=1S/C18H16N6/c1-13-9-22-15(10-21-13)11-24-12-23-16(14-5-3-2-4-6-14)17(24)18-19-7-8-20-18/h2-10,12H,11H2,1H3,(H,19,20)
• InChIKey: BFLYEPSVVNPNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine
• IUPAC传统名: 2-{[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]methyl}-5-methylpyrazine
• 别名: 3'-[(5-methylpyrazin-2-yl)methyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.017628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0718453
• LogD (pH = 7.4): 1.4320323
• Log P: 1.4397992
• 摩尔折射率: 100.9757 cm^3
• 极化性: 36.533974 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4