5-[2-(3-propanamidophenoxy)acetyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 776445
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)C(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C18H20N4O5/c1-2-16(23)21-11-4-3-5-12(6-11)27-9-17(24)22-8-14-13(19-10-20-14)7-15(22)18(25)26/h3-6,10,15H,2,7-9H2,1H3,(H,19,20)(H,21,23)(H,25,26)
• InChIKey: YVCYRLCHPGJUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-propanamidophenoxy)acetyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[2-(3-propanamidophenoxy)acetyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[3-(propionylamino)phenoxy]acetyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.211904
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.19654
• LogD (pH = 7.4): -2.3123102
• Log P: -1.140841
• Molar Refractivity: 95.7179 cm^3
• Polarizability: 36.284058 Å^3
• Polar Surface Area: 124.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.19
• LOG S: -3.39
• Polar Surface Area: 124.62 Å^2
• Rotatable Bonds: 6