2-{[2-(pyridin-2-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol

• ChemBase ID: 354223
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: n1(c(ncc1)c1ncccc1)CC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cn1ccnc1c1ccccn1)Cc1cccs1
• InChI: InChI=1S/C16H17N3OS/c20-12-13(10-14-4-3-9-21-14)11-19-8-7-18-16(19)15-5-1-2-6-17-15/h1-9,13,20H,10-12H2
• InChIKey: FJHIVTRABKBJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-2-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol
• IUPAC Traditional name: 2-{[2-(pyridin-2-yl)imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol
• Synonyms: 3-(2-pyridin-2-yl-1H-imidazol-1-yl)-2-(2-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6098034
• LogD (pH = 7.4): 2.6118097
• Log P: 2.6118352
• Molar Refractivity: 93.7962 cm^3
• Polarizability: 32.584915 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: 1.74
• LOG S: -2.87
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6