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

• ChemBase编号: 379604
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(c(ncn1CCc1ncccc1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(nc1)CCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C19H17N5/c1-2-6-15(7-3-1)17-18(19-21-11-12-22-19)24(14-23-17)13-9-16-8-4-5-10-20-16/h1-8,10-12,14H,9,13H2,(H,21,22)
• InChIKey: KIZHHACRCJFZCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.149619
• LogD (pH = 7.4): 2.7510355
• Log P: 2.7631142
• 摩尔折射率: 103.2405 cm^3
• 极化性: 37.46111 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: 2.36
• LOG S: -2.21
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5