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

• ChemBase编号: 567653
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: c1(n(c(nc1)SC)C)Cn1c(c2nc[nH]c2)ncc1
• Canonical SMILES: CSc1ncc(n1C)Cn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C12H14N6S/c1-17-9(5-15-12(17)19-2)7-18-4-3-14-11(18)10-6-13-8-16-10/h3-6,8H,7H2,1-2H3,(H,13,16)
• InChIKey: DMHDGYQGOQFVGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.298678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0280325
• LogD (pH = 7.4): 1.4259111
• Log P: 1.4327499
• 摩尔折射率: 86.1677 cm^3
• 极化性: 29.071514 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: 0.7
• LOG S: -1.8
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4