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

• ChemBase编号: 411492
• 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)c1c(nc[nH]1)C
• Canonical SMILES: CSc1ncc(n1C)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c1-13-16(22-11-21-13)18-17(14-7-5-4-6-8-14)23-12-25(18)10-15-9-20-19(26-3)24(15)2/h4-9,11-12H,10H2,1-3H3,(H,21,22)
• InChIKey: NLMYUNQULZDXKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8656154
• LogD (pH = 7.4): 2.6529286
• Log P: 2.6738026
• 摩尔折射率: 105.685 cm^3
• 极化性: 42.488052 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5