2-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)pyrazine

• ChemBase编号: 840532
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)CC(SC)C
• Canonical SMILES: CSC(Cc1n(cnc1c1ccccc1)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C19H22N4S/c1-14-10-21-17(11-20-14)12-23-13-22-19(16-7-5-4-6-8-16)18(23)9-15(2)24-3/h4-8,10-11,13,15H,9,12H2,1-3H3
• InChIKey: ODKXMSDFIXVJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)pyrazine
• IUPAC传统名: 2-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenylimidazol-1-yl}methyl)pyrazine
• 别名: 2-methyl-5-({5-[2-(methylthio)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2277634
• LogD (pH = 7.4): 2.7593102
• Log P: 2.7772846
• 摩尔折射率: 99.7482 cm^3
• 极化性: 39.809013 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6