5-[(5-phenylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 495900
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c22-18(23)16-8-14-15(20-11-19-14)10-21(16)9-13-6-7-17(24-13)12-4-2-1-3-5-12/h1-7,11,16H,8-10H2,(H,19,20)(H,22,23)
• InChIKey: OTFYGNFFMWBWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-phenylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(5-phenylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(5-phenyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3359413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0092009
• LogD (pH = 7.4): 0.12812197
• Log P: 0.957593
• Molar Refractivity: 92.5835 cm^3
• Polarizability: 36.84634 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -5.67
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4