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

• ChemBase编号: 442050
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)C(Cc1nccnc1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1c(ncn1C(Cc1cnccn1)C)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-14(10-17-11-21-8-9-22-17)26-13-24-19(16-6-4-3-5-7-16)20(26)18-12-23-15(2)25-18/h3-9,11-14H,10H2,1-2H3,(H,23,25)
• InChIKey: WWVUESZUKRLZJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.650059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4217347
• LogD (pH = 7.4): 2.0734944
• Log P: 2.093387
• 摩尔折射率: 99.6057 cm^3
• 极化性: 40.852196 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5