5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 611877
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ccc(n2cncc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H17N5O2/c23-17(24)16-15-14(19-10-20-15)5-7-21(16)9-12-1-3-13(4-2-12)22-8-6-18-11-22/h1-4,6,8,10-11,16H,5,7,9H2,(H,19,20)(H,23,24)
• InChIKey: WCNMSKDEWDVUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{[4-(imidazol-1-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[4-(1H-imidazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9706589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7494706
• LogD (pH = 7.4): -1.0178268
• Log P: -0.9922342
• Molar Refractivity: 98.8719 cm^3
• Polarizability: 34.2556 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.11
• LOG S: -5.03
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4