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

• ChemBase编号: 574079
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(c2c(ncn2CCc2ccncc2)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(CCc2ccncc2)cnc1c1ccccc1)C
• InChI: InChI=1S/C22H23N5/c1-3-19-25-16(2)20(26-19)22-21(18-7-5-4-6-8-18)24-15-27(22)14-11-17-9-12-23-13-10-17/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,25,26)
• InChIKey: OKWBMXZTPAJTKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.379051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0067217
• LogD (pH = 7.4): 3.1846707
• Log P: 3.2307177
• 摩尔折射率: 107.3895 cm^3
• 极化性: 43.53692 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: 3.13
• LOG S: -3.18
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6