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

• ChemBase ID: 354408
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12nc(c3cn(nc3)Cc3ccccc3)[nH]c2CCNC1C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-17(24)15-14-13(6-7-18-15)20-16(21-14)12-8-19-22(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,15,18H,6-7,9H2,(H,20,21)(H,23,24)
• InChIKey: FXNZYNHWWJHZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(1-benzylpyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 2-(1-benzyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3357604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0943533
• LogD (pH = 7.4): -1.1224959
• Log P: -1.078344
• Molar Refractivity: 109.6338 cm^3
• Polarizability: 34.173683 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.18
• LOG S: -5.09
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4