2-methyl-6-{4-phenyl-1-[2-(pyridin-2-yl)ethyl]-1H-imidazol-5-yl}pyridine

• ChemBase编号: 752100
• 分子式: C22H20N4
• 平均质量: 340.421
• 单一同位素质量: 340.16879666
• SMILES: c1(c(ncn1CCc1ncccc1)c1ccccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1n(CCc2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C22H20N4/c1-17-8-7-12-20(25-17)22-21(18-9-3-2-4-10-18)24-16-26(22)15-13-19-11-5-6-14-23-19/h2-12,14,16H,13,15H2,1H3
• InChIKey: JMXYBKJYDFGHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-phenyl-1-[2-(pyridin-2-yl)ethyl]-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 2-methyl-6-{5-phenyl-3-[2-(pyridin-2-yl)ethyl]imidazol-4-yl}pyridine
• 别名: 2-methyl-6-[4-phenyl-1-(2-pyridin-2-ylethyl)-1H-imidazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.46634
• LogD (pH = 7.4): 3.798072
• Log P: 3.8035874
• 摩尔折射率: 102.3829 cm^3
• 极化性: 42.28747 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 3.48
• LOG S: -3.36
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5