N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 499997
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c12C(C(=O)NCc3c(n4nccc4)cccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H18N6O/c24-17(16-15-13(6-8-18-16)20-11-21-15)19-10-12-4-1-2-5-14(12)23-9-3-7-22-23/h1-5,7,9,11,16,18H,6,8,10H2,(H,19,24)(H,20,21)
• InChIKey: MJHCGCPWXHIHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{[2-(pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[2-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8843565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.79203564
• LogD (pH = 7.4): 0.34720328
• Log P: 0.4471278
• Molar Refractivity: 90.7094 cm^3
• Polarizability: 34.941376 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.7
• LOG S: -2.26
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4