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

• ChemBase编号: 844516
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCCc1cnccc1)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1c1n(CCCc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-16-19(24-14-23-16)21-20(18-9-3-2-4-10-18)25-15-26(21)12-6-8-17-7-5-11-22-13-17/h2-5,7,9-11,13-15H,6,8,12H2,1H3,(H,23,24)
• InChIKey: ISXFDYBANWLXKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.043504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9512458
• LogD (pH = 7.4): 2.8283772
• Log P: 2.8516858
• 摩尔折射率: 102.9229 cm^3
• 极化性: 41.77645 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 4.88
• LOG S: -4.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6