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

• ChemBase编号: 361823
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(cc1)CC)c1n(ccn1)CC
• Canonical SMILES: CCc1ccc(nc1)Cn1cnc(c1c1nccn1CC)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-3-17-10-11-19(24-14-17)15-27-16-25-20(18-8-6-5-7-9-18)21(27)22-23-12-13-26(22)4-2/h5-14,16H,3-4,15H2,1-2H3
• InChIKey: BFHHJCVSJFJNSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• 别名: 1-ethyl-3'-[(5-ethylpyridin-2-yl)methyl]-5'-phenyl-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): 3.560476
• LogD (pH = 7.4): 4.0555105
• Log P: 4.0645757
• 摩尔折射率: 117.8286 cm^3
• 极化性: 42.916893 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: 3.53
• LOG S: -3.52
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6