8-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 534225
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c1(c2c3ncccc3ccc2)n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: c1[nH]cc(n1)CCn1ccnc1c1cccc2c1nccc2
• InChI: InChI=1S/C17H15N5/c1-3-13-4-2-7-19-16(13)15(5-1)17-20-8-10-22(17)9-6-14-11-18-12-21-14/h1-5,7-8,10-12H,6,9H2,(H,18,21)
• InChIKey: DWKYWBCRLKDWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 8-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}quinoline
• 别名: 8-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• Acid pKa: 14.434552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9028054
• LogD (pH = 7.4): 2.1037831
• Log P: 2.1853645
• 摩尔折射率: 94.677 cm^3
• 极化性: 34.011044 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.67
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4