5-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 842140
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: N1(C(=O)c2cc(N3Cc4c(C3)cccc4)ccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H20N4O3/c27-21(26-12-19-18(23-13-24-19)9-20(26)22(28)29)14-6-3-7-17(8-14)25-10-15-4-1-2-5-16(15)11-25/h1-8,13,20H,9-12H2,(H,23,24)(H,28,29)
• InChIKey: OGCZKQDNDWNEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[3-(1,3-dihydroisoindol-2-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[3-(1,3-dihydro-2H-isoindol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4524033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5915532
• LogD (pH = 7.4): -0.63246155
• Log P: 0.6688887
• Molar Refractivity: 108.6982 cm^3
• Polarizability: 40.4092 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.45
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3