3-{1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 669561
• Molecular Formular: C19H16N4S
• Molecular Mass: 332.42214
• Monoisotopic Mass: 332.10956753
• SMILES: c1(n(Cc2nc(sc2)Cc2ccccc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)Cc1scc(n1)Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C19H16N4S/c1-2-5-15(6-3-1)11-18-22-17(14-24-18)13-23-10-9-21-19(23)16-7-4-8-20-12-16/h1-10,12,14H,11,13H2
• InChIKey: WYNXLWLFJSABRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[(2-benzyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl}pyridine
• Synonyms: 3-{1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8488088
• LogD (pH = 7.4): 3.295766
• Log P: 3.307692
• Molar Refractivity: 105.3156 cm^3
• Polarizability: 36.994656 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -4.01
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5