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

• ChemBase ID: 839468
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: C1(c2c([nH]cn2)CCN1Cc1sc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c22-18(23)17-16-14(19-11-20-16)8-9-21(17)10-13-6-7-15(24-13)12-4-2-1-3-5-12/h1-7,11,17H,8-10H2,(H,19,20)(H,22,23)
• InChIKey: UYBSMCNLSMFSQS-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-4-carboxylic acid
• IUPAC Traditional name: 5-[(5-phenylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(5-phenyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5521698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36316672
• LogD (pH = 7.4): 0.45095497
• Log P: 0.51529926
• Molar Refractivity: 92.7337 cm^3
• Polarizability: 36.768116 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: 1.93
• LOG S: -5.39
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4