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

• ChemBase编号: 322495
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C21H21N5/c1-2-16-8-9-19(23-12-16)21-20(17-6-4-3-5-7-17)25-15-26(21)11-10-18-13-22-14-24-18/h3-9,12-15H,2,10-11H2,1H3,(H,22,24)
• InChIKey: PQWKVQNSGFZADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7961812
• LogD (pH = 7.4): 3.6576853
• Log P: 3.7294097
• 摩尔折射率: 102.5453 cm^3
• 极化性: 41.787155 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6