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

• ChemBase ID: 397051
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C17H23N5O2/c23-17(24)16-6-14-15(20-10-19-14)9-21(16)8-13-7-18-11-22(13)12-4-2-1-3-5-12/h7,10-12,16H,1-6,8-9H2,(H,19,20)(H,23,24)
• InChIKey: YLXNZESCZAUKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2079471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8597061
• LogD (pH = 7.4): -0.99430364
• Log P: -0.61751384
• Molar Refractivity: 89.5165 cm^3
• Polarizability: 34.3278 Å^3
• Polar Surface Area: 87.04 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: 0.3
• LOG S: -5.24
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4