2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-imidazole

• ChemBase编号: 613184
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: c1(c2n(ccn2)C)n(Cc2n(cnc2)CC)ccn1
• Canonical SMILES: CCn1cncc1Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C13H16N6/c1-3-18-10-14-8-11(18)9-19-7-5-16-13(19)12-15-4-6-17(12)2/h4-8,10H,3,9H2,1-2H3
• InChIKey: YVSSEVPDNOUAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{1-[(3-ethylimidazol-4-yl)methyl]imidazol-2-yl}-1-methylimidazole
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.035495363
• LogD (pH = 7.4): 0.60873467
• Log P: 0.69246125
• 摩尔折射率: 93.9182 cm^3
• 极化性: 27.090612 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.56
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4