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

• ChemBase编号: 475401
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(n(cnc1c1ccccc1)C(c1ncccc1)C(C)C)c1ncc[nH]1
• Canonical SMILES: CC(C(n1cnc(c1c1ncc[nH]1)c1ccccc1)c1ccccn1)C
• InChI: InChI=1S/C21H21N5/c1-15(2)19(17-10-6-7-11-22-17)26-14-25-18(16-8-4-3-5-9-16)20(26)21-23-12-13-24-21/h3-15,19H,1-2H3,(H,23,24)
• InChIKey: GIYHDXUFUZIWGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.012422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5563128
• LogD (pH = 7.4): 3.973852
• Log P: 3.9823608
• 摩尔折射率: 112.0306 cm^3
• 极化性: 41.235046 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -3.98
• 极化表面积: 59.39 Å^2