5-(3-phenoxypropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 374959
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c12c(CC(N(C2)CCCOc2ccccc2)C(=O)O)[nH]cn1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCCOc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-16(21)15-9-13-14(18-11-17-13)10-19(15)7-4-8-22-12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2,(H,17,18)(H,20,21)
• InChIKey: XWLVUQIUDZFQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenoxypropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(3-phenoxypropyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(3-phenoxypropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.113681
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5970545
• LogD (pH = 7.4): -1.6597676
• Log P: -1.527663
• Molar Refractivity: 81.5783 cm^3
• Polarizability: 31.623507 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -4.66
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6