3-{1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 623164
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](CCSC)CO)c1cc(C#N)ccc1
• Canonical SMILES: CSCC[C@H](n1cnc(c1c1cccc(c1)C#N)c1ccccc1)CO
• InChI: InChI=1S/C21H21N3OS/c1-26-11-10-19(14-25)24-15-23-20(17-7-3-2-4-8-17)21(24)18-9-5-6-16(12-18)13-22/h2-9,12,15,19,25H,10-11,14H2,1H3/t19-/m0/s1
• InChIKey: QSOHSFSDEGBUSL-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 3-{3-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 3-{1-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.998134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.69139
• LogD (pH = 7.4): 3.9088886
• Log P: 3.9127517
• 摩尔折射率: 107.2088 cm^3
• 极化性: 43.765568 Å^3
• 极化表面积: 61.84 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: 1
• Log P: 2.94
• LOG S: -4.63
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 7