5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 786705
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-26-13-4-2-12(3-5-13)23-7-6-19-17(23)10-22-9-15-14(20-11-21-15)8-16(22)18(24)25/h2-7,11,16H,8-10H2,1H3,(H,20,21)(H,24,25)
• InChIKey: MKVHPDPAJLDCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.66
• LOG S: -5.26
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 104.5119 cm^3
• Polarizability: 36.861603 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7239308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.87841576
• LogD (pH = 7.4): -1.751443
• Log P: -0.8432111