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

• ChemBase编号: 794721
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCc1ccncc1)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(CCc2ccncc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-2-25-15-13-23-21(25)20-19(18-6-4-3-5-7-18)24-16-26(20)14-10-17-8-11-22-12-9-17/h3-9,11-13,15-16H,2,10,14H2,1H3
• InChIKey: CEPCLWIAYQOLRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.738788
• LogD (pH = 7.4): 3.3027987
• Log P: 3.3137748
• 摩尔折射率: 113.4636 cm^3
• 极化性: 41.068146 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.82
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6