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

• ChemBase编号: 819220
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCc1nccnc1)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1n(cnc1c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C19H18N6/c1-14-11-22-19(24-14)18-17(15-5-3-2-4-6-15)23-13-25(18)10-7-16-12-20-8-9-21-16/h2-6,8-9,11-13H,7,10H2,1H3,(H,22,24)
• InChIKey: PPHVSLMEXKPNRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.428913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.336135
• LogD (pH = 7.4): 1.6704088
• Log P: 1.6768119
• 摩尔折射率: 105.6751 cm^3
• 极化性: 38.299786 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: 1.67
• LOG S: -3.04
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5