5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 534409
• Molecular Formular: C17H15FN4O2S
• Molecular Mass: 358.3900032
• Monoisotopic Mass: 358.08997496
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc(cs1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN4O2S/c18-11-3-1-10(2-4-11)13-8-25-14(21-13)7-22-6-5-12-15(20-9-19-12)16(22)17(23)24/h1-4,8-9,16H,5-7H2,(H,19,20)(H,23,24)
• InChIKey: FXOAFIRWMVUKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9572377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9276545
• LogD (pH = 7.4): 0.10154994
• Log P: 0.94903624
• Molar Refractivity: 90.4395 cm^3
• Polarizability: 35.592064 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -5.58
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4