1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethylphenyl)-1H-pyrazole

• ChemBase ID: 587662
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c12C(c3c(n4nccc4)cc(cc3C)C)NCCc2[nH]cn1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5/c1-11-8-12(2)15(14(9-11)22-7-3-5-21-22)17-16-13(4-6-18-17)19-10-20-16/h3,5,7-10,17-18H,4,6H2,1-2H3,(H,19,20)
• InChIKey: WQALLHOWBSENEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethylphenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethylphenyl)pyrazole
• Synonyms: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35461453
• LogD (pH = 7.4): 1.8359795
• Log P: 2.2748754
• Molar Refractivity: 87.8381 cm^3
• Polarizability: 33.59059 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -1.83
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 2