3-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyridine

• ChemBase编号: 528418
• 分子式: C22H20N4
• 平均质量: 340.421
• 单一同位素质量: 340.16879666
• SMILES: n1c(c(n(c1)CCc1ncccc1C)c1cnccc1)c1ccccc1
• Canonical SMILES: Cc1cccnc1CCn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H20N4/c1-17-7-5-13-24-20(17)11-14-26-16-25-21(18-8-3-2-4-9-18)22(26)19-10-6-12-23-15-19/h2-10,12-13,15-16H,11,14H2,1H3
• InChIKey: OKSIUKOKRMQUOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1070995
• LogD (pH = 7.4): 3.7842703
• Log P: 3.7997882
• 摩尔折射率: 103.2046 cm^3
• 极化性: 42.282368 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: 3.22
• LOG S: -3.13
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5