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

• ChemBase编号: 629068
• 分子式: C19H21N7S
• 平均质量: 379.48194
• 单一同位素质量: 379.15791471
• SMILES: c1(c2c(ncn2CCSc2ncn[nH]2)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(CCSc2ncn[nH]2)cnc1c1ccccc1)C
• InChI: InChI=1S/C19H21N7S/c1-3-15-23-13(2)16(24-15)18-17(14-7-5-4-6-8-14)21-12-26(18)9-10-27-19-20-11-22-25-19/h4-8,11-12H,3,9-10H2,1-2H3,(H,23,24)(H,20,22,25)
• InChIKey: LINQQESIZLHMIK-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-1,2,4-triazole
• IUPAC传统名: 3-({2-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}sulfanyl)-2H-1,2,4-triazole
• 别名: 2-ethyl-5-methyl-5'-phenyl-3'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 7.4473553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9457141
• LogD (pH = 7.4): 2.5787475
• Log P: 2.6714528
• 摩尔折射率: 109.5647 cm^3
• 极化性: 43.42635 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: 3.11
• LOG S: -4.62
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7