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

• ChemBase ID: 667133
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c1(C2c3nc[nH]c3CCN2)cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5/c1-11-3-4-14(7-12(11)2)22-9-13(8-21-22)16-17-15(5-6-18-16)19-10-20-17/h3-4,7-10,16,18H,5-6H2,1-2H3,(H,19,20)
• InChIKey: YTIQITUJDFCFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9543487
• LogD (pH = 7.4): 2.1238332
• Log P: 2.2748754
• Molar Refractivity: 87.8381 cm^3
• Polarizability: 33.587593 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