5-{[3-(pyridin-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 358613
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(c2ncccc2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c24-19(25)18-17-16(21-12-22-17)7-9-23(18)11-13-4-3-5-14(10-13)15-6-1-2-8-20-15/h1-6,8,10,12,18H,7,9,11H2,(H,21,22)(H,24,25)
• InChIKey: IXWZZQWOHVBCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(pyridin-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{[3-(pyridin-2-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[3-(2-pyridinyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.923071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31915537
• LogD (pH = 7.4): -0.25159755
• Log P: -0.16062626
• Molar Refractivity: 93.5308 cm^3
• Polarizability: 37.217854 Å^3
• Polar Surface Area: 82.11 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: 0.76
• LOG S: -4.36
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4