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

• ChemBase ID: 505602
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: C1(c2c([nH]cn2)CCN1Cc1oc(cc1)Sc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C19H19N3O3S/c1-12-2-5-14(6-3-12)26-16-7-4-13(25-16)10-22-9-8-15-17(21-11-20-15)18(22)19(23)24/h2-7,11,18H,8-10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: XRCWPBWMZLLFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.85759604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4699197
• LogD (pH = 7.4): 0.99895173
• Log P: 1.5237411
• Molar Refractivity: 100.293 cm^3
• Polarizability: 38.454548 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -6.1
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5