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

• ChemBase ID: 496959
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1oc(cc1)SC1CCCCC1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C18H23N3O3S/c22-18(23)16-8-14-15(20-11-19-14)10-21(16)9-12-6-7-17(24-12)25-13-4-2-1-3-5-13/h6-7,11,13,16H,1-5,8-10H2,(H,19,20)(H,22,23)
• InChIKey: CBKNGPZZSCQQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2092683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37765905
• LogD (pH = 7.4): 0.084860824
• Log P: 0.5262278
• Molar Refractivity: 96.123 cm^3
• Polarizability: 37.52438 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: 2.68
• LOG S: -6.19
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5