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

• ChemBase编号: 831567
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(c(nc1)SC)C)c1n(ccn1)C
• Canonical SMILES: CSc1ncc(n1C)Cn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c1-23-10-9-20-18(23)17-16(14-7-5-4-6-8-14)22-13-25(17)12-15-11-21-19(26-3)24(15)2/h4-11,13H,12H2,1-3H3
• InChIKey: XUJPQRIGJDNKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-imidazol-2-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-(1-methylimidazol-2-yl)-4-phenylimidazole
• 别名: 1-methyl-3'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7122464
• LogD (pH = 7.4): 3.2142925
• Log P: 3.2236524
• 摩尔折射率: 116.0781 cm^3
• 极化性: 41.794952 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.96
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5