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

• ChemBase编号: 843963
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(c(nc[nH]1)C)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1[nH]cnc1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H21N3OS/c1-12-15(17-11-16-12)10-18(7-8-19)9-13-3-5-14(20-2)6-4-13/h3-6,11,19H,7-10H2,1-2H3,(H,16,17)
• InChIKey: QLLPLLHTGMDFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methyl-1H-imidazol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-methyl-3H-imidazol-4-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethanol
• 别名: 2-{[(4-methyl-1H-imidazol-5-yl)methyl][4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.042933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48290792
• LogD (pH = 7.4): 1.1581943
• Log P: 1.5101321
• 摩尔折射率: 85.6883 cm^3
• 极化性: 32.894108 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -1.84
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7