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

• ChemBase编号: 466848
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: n1c(c(n(c1)CCc1nc[nH]c1)c1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccncc1)CCc1c[nH]cn1
• InChI: InChI=1S/C19H17N5/c1-2-4-15(5-3-1)18-19(16-6-9-20-10-7-16)24(14-23-18)11-8-17-12-21-13-22-17/h1-7,9-10,12-14H,8,11H2,(H,21,22)
• InChIKey: TXLPJKNAHKQMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.253296
• LogD (pH = 7.4): 2.3101752
• Log P: 2.3855693
• 摩尔折射率: 93.2751 cm^3
• 极化性: 38.16823 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: 1.87
• LOG S: -3.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5