4-{3-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridine

• ChemBase编号: 555652
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCCc1ccncc1)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1n(CCCc2ccncc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-16-14-23-21(25-16)20-19(18-7-3-2-4-8-18)24-15-26(20)13-5-6-17-9-11-22-12-10-17/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,23,25)
• InChIKey: YEBQKNHUFOFZMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.429345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6184158
• LogD (pH = 7.4): 3.2950118
• Log P: 3.3092296
• 摩尔折射率: 113.0108 cm^3
• 极化性: 41.073696 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6