5-ethyl-2-[1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyridine

• ChemBase编号: 360527
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n1(c(c(nc1)c1ccccc1)c1ncc(cc1)CC)Cc1ncc[nH]1
• Canonical SMILES: CCc1ccc(nc1)c1n(cnc1c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H19N5/c1-2-15-8-9-17(23-12-15)20-19(16-6-4-3-5-7-16)24-14-25(20)13-18-21-10-11-22-18/h3-12,14H,2,13H2,1H3,(H,21,22)
• InChIKey: DRZZWSRILPIZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyridine
• IUPAC传统名: 5-ethyl-2-[3-(1H-imidazol-2-ylmethyl)-5-phenylimidazol-4-yl]pyridine
• 别名: 5-ethyl-2-[1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyridine

理论计算性质

JChem

• Acid pKa: 13.22251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5100505
• LogD (pH = 7.4): 3.3892393
• Log P: 3.4840915
• 摩尔折射率: 97.6951 cm^3
• 极化性: 40.021454 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: 3.01
• LOG S: -4.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5