5-({2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole

• ChemBase编号: 731983
• 分子式: C19H21N7S
• 平均质量: 379.48194
• 单一同位素质量: 379.15791471
• SMILES: c1(c2c(ncn2CCSc2[nH]nnc2)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(CCSc2cnn[nH]2)cnc1c1ccccc1)C
• InChI: InChI=1S/C19H21N7S/c1-3-15-22-13(2)17(23-15)19-18(14-7-5-4-6-8-14)20-12-26(19)9-10-27-16-11-21-25-24-16/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,23)(H,21,24,25)
• InChIKey: UYIFYMORHUKHCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.591572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6579826
• LogD (pH = 7.4): 2.3570085
• Log P: 2.4196045
• 摩尔折射率: 108.5276 cm^3
• 极化性: 43.41955 Å^3
• 极化表面积: 88.07 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.34
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7