4-{4-phenyl-1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-5-yl}pyridine

• ChemBase编号: 383066
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)CC(Oc1cnccc1)C
• Canonical SMILES: CC(Cn1cnc(c1c1ccncc1)c1ccccc1)Oc1cccnc1
• InChI: InChI=1S/C22H20N4O/c1-17(27-20-8-5-11-24-14-20)15-26-16-25-21(18-6-3-2-4-7-18)22(26)19-9-12-23-13-10-19/h2-14,16-17H,15H2,1H3
• InChIKey: NIYUYJUGIWSLLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9554396
• LogD (pH = 7.4): 3.2983313
• Log P: 3.3040338
• 摩尔折射率: 104.3446 cm^3
• 极化性: 43.056572 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.58
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6