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

• ChemBase编号: 553251
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: c1(n(cnc1c1ccccc1)Cc1ccncc1)c1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1nc[nH]c1)Cc1ccncc1
• InChI: InChI=1S/C18H15N5/c1-2-4-15(5-3-1)17-18(16-10-20-12-21-16)23(13-22-17)11-14-6-8-19-9-7-14/h1-10,12-13H,11H2,(H,20,21)
• InChIKey: SXRFSEFDMTVHQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8875794
• LogD (pH = 7.4): 2.4423192
• Log P: 2.452935
• 摩尔折射率: 88.7259 cm^3
• 极化性: 36.410408 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4