4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase ID: 693628
• Molecular Formular: C17H13F3N4OS
• Molecular Mass: 378.3715296
• Monoisotopic Mass: 378.07621672
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4OS/c18-17(19,20)11-3-1-10(2-4-11)15-23-14(8-26-15)16(25)24-6-5-12-13(7-24)22-9-21-12/h1-4,8-9H,5-7H2,(H,21,22)
• InChIKey: WXVMLWYQYVOJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• Synonyms: 5-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1059947
• LogD (pH = 7.4): 2.6205013
• Log P: 2.6371632
• Molar Refractivity: 101.1842 cm^3
• Polarizability: 33.592968 Å^3
• Polar Surface Area: 61.88 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: 1.94
• LOG S: -3.61
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3