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

• ChemBase ID: 838132
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ccc(OCc2ncccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-20(26)19-18-17(22-13-23-18)8-10-24(19)11-14-4-6-16(7-5-14)27-12-15-3-1-2-9-21-15/h1-7,9,13,19H,8,10-12H2,(H,22,23)(H,25,26)
• InChIKey: IFSBUZXKOBWXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.69577724
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46644327
• LogD (pH = 7.4): -0.5440221
• Log P: -0.3394799
• Molar Refractivity: 99.3202 cm^3
• Polarizability: 38.385536 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -2.99
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6