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

• ChemBase ID: 342204
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C21H19N3O4/c1-28-16-7-3-5-14(11-16)13-4-2-6-15(10-13)20(25)24-9-8-17-18(23-12-22-17)19(24)21(26)27/h2-7,10-12,19H,8-9H2,1H3,(H,22,23)(H,26,27)
• InChIKey: PDEWLAOEHLLJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methoxyphenyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[3-(3-methoxyphenyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(3'-methoxybiphenyl-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1613977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7891541
• LogD (pH = 7.4): -0.46055526
• Log P: 0.8706075
• Molar Refractivity: 102.852 cm^3
• Polarizability: 40.172592 Å^3
• Polar Surface Area: 95.52 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: 0.6
• LOG S: -2.46
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4