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

• ChemBase ID: 322068
• Molecular Formular: C14H12ClN3OS
• Molecular Mass: 305.78258
• Monoisotopic Mass: 305.0389607
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)Cl)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cn1ccnc1c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H12ClN3OS/c1-9-17-11(8-20-9)7-18-5-4-16-14(18)10-2-3-13(19)12(15)6-10/h2-6,8,19H,7H2,1H3
• InChIKey: CDXHCEKEORONMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.671176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3943195
• LogD (pH = 7.4): 2.7539432
• Log P: 2.829946
• Molar Refractivity: 89.5363 cm^3
• Polarizability: 30.800348 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.03
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3