4-methyl-2-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole

• ChemBase ID: 860223
• Molecular Formular: C16H17N3S
• Molecular Mass: 283.39128
• Monoisotopic Mass: 283.11431856
• SMILES: c1(n(Cc2nc(cs2)C)ccn1)C(c1ccccc1)C
• Canonical SMILES: Cc1csc(n1)Cn1ccnc1C(c1ccccc1)C
• InChI: InChI=1S/C16H17N3S/c1-12-11-20-15(18-12)10-19-9-8-17-16(19)13(2)14-6-4-3-5-7-14/h3-9,11,13H,10H2,1-2H3
• InChIKey: QOIBSEHTOGYIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2983365
• LogD (pH = 7.4): 3.0909135
• Log P: 3.1666453
• Molar Refractivity: 81.3861 cm^3
• Polarizability: 31.220236 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.53
• LOG S: -4.28
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4