2-(4-{[2-(2-chloro-6-fluorophenyl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrazine

• ChemBase ID: 616122
• Molecular Formular: C17H11ClFN5S
• Molecular Mass: 371.8191432
• Monoisotopic Mass: 371.04077228
• SMILES: c1(n(Cc2nc(sc2)c2nccnc2)ccn1)c1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1c1nccn1Cc1csc(n1)c1nccnc1)Cl
• InChI: InChI=1S/C17H11ClFN5S/c18-12-2-1-3-13(19)15(12)16-22-6-7-24(16)9-11-10-25-17(23-11)14-8-20-4-5-21-14/h1-8,10H,9H2
• InChIKey: IIBZFGPBJBKOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(2-chloro-6-fluorophenyl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrazine
• IUPAC Traditional name: 2-(4-{[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrazine
• Synonyms: 2-(4-{[2-(2-chloro-6-fluorophenyl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0241961
• LogD (pH = 7.4): 3.2850122
• Log P: 3.2899823
• Molar Refractivity: 113.7469 cm^3
• Polarizability: 36.619278 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.61
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4