(2S)-4-(methylsulfanyl)-2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]butan-1-ol

• ChemBase ID: 593791
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(n(ccn1)[C@@H](CCSC)CO)c1ccncc1
• Canonical SMILES: CSCC[C@H](n1ccnc1c1ccncc1)CO
• InChI: InChI=1S/C13H17N3OS/c1-18-9-4-12(10-17)16-8-7-15-13(16)11-2-5-14-6-3-11/h2-3,5-8,12,17H,4,9-10H2,1H3/t12-/m0/s1
• InChIKey: DEKHNFRFFINTBM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]butan-1-ol
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-[2-(pyridin-4-yl)imidazol-1-yl]butan-1-ol
• Synonyms: (2S)-4-(methylthio)-2-(2-pyridin-4-yl-1H-imidazol-1-yl)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7091722
• LogD (pH = 7.4): 1.2462925
• Log P: 1.2634511
• Molar Refractivity: 84.654 cm^3
• Polarizability: 29.315947 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -1.92
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6