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

• ChemBase编号: 686363
• 分子式: C23H19N5
• 平均质量: 365.43046
• 单一同位素质量: 365.16404563
• SMILES: c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)c1cc2c(nc1)cccc2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cnc2c(c1)cccc2)CCc1c[nH]cn1
• InChI: InChI=1S/C23H19N5/c1-2-6-17(7-3-1)22-23(19-12-18-8-4-5-9-21(18)25-13-19)28(16-27-22)11-10-20-14-24-15-26-20/h1-9,12-16H,10-11H2,(H,24,26)
• InChIKey: AHAHPGZWZGLZMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7217004
• LogD (pH = 7.4): 3.6872072
• Log P: 3.7608964
• 摩尔折射率: 109.3533 cm^3
• 极化性: 45.797672 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: 3.25
• LOG S: -4.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5