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

• ChemBase编号: 332504
• 分子式: C20H16N8
• 平均质量: 368.39464
• 单一同位素质量: 368.14979255
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(n2ncnc2)nccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ncc[nH]1)Cc1cccnc1n1cncn1
• InChI: InChI=1S/C20H16N8/c1-2-5-15(6-3-1)17-18(19-22-9-10-23-19)27(14-25-17)11-16-7-4-8-24-20(16)28-13-21-12-26-28/h1-10,12-14H,11H2,(H,22,23)
• InChIKey: JSXUMRGNXZVKLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.019425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0687375
• LogD (pH = 7.4): 2.430572
• Log P: 2.438386
• 摩尔折射率: 116.9126 cm^3
• 极化性: 41.167686 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.65
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5