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

• ChemBase编号: 767265
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1nccnc1)C)c1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1c1c(ncn1C(Cc1cnccn1)C)c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-3-26-12-11-24-21(26)20-19(17-7-5-4-6-8-17)25-15-27(20)16(2)13-18-14-22-9-10-23-18/h4-12,14-16H,3,13H2,1-2H3
• InChIKey: MZIWUSAZVKTTNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2384527
• LogD (pH = 7.4): 2.5367544
• Log P: 2.5425007
• 摩尔折射率: 115.1477 cm^3
• 极化性: 41.987103 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6