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

• ChemBase ID: 538379
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: C1(c2c([nH]cn2)CCN1Cc1sc(nc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H18N4O2S/c1-11-4-2-3-5-13(11)17-19-8-12(25-17)9-22-7-6-14-15(21-10-20-14)16(22)18(23)24/h2-5,8,10,16H,6-7,9H2,1H3,(H,20,21)(H,23,24)
• InChIKey: GQZMNSRYSVWRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6391088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6047343
• LogD (pH = 7.4): 0.41314
• Log P: 0.7092644
• Molar Refractivity: 106.0588 cm^3
• Polarizability: 36.995537 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: 1.83
• LOG S: -5.41
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4