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

• ChemBase ID: 688578
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C16H17N3O5/c1-23-11-4-3-9(7-12(11)24-2)15(20)19-6-5-10-13(18-8-17-10)14(19)16(21)22/h3-4,7-8,14H,5-6H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: UBHGBQZQMMSJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6850264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0302091
• LogD (pH = 7.4): -2.2776668
• Log P: -0.9008891
• Molar Refractivity: 84.179 cm^3
• Polarizability: 31.868431 Å^3
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -2.99
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 4