3-{5-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase ID: 723097
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C22H22N6/c1-27-13-18(21(26-27)16-6-3-2-4-7-16)14-28-11-9-19-20(15-28)25-22(24-19)17-8-5-10-23-12-17/h2-8,10,12-13H,9,11,14-15H2,1H3,(H,24,25)
• InChIKey: VCVUVUDYEXJQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94638735
• LogD (pH = 7.4): 2.430828
• Log P: 2.6013393
• Molar Refractivity: 131.5557 cm^3
• Polarizability: 43.762398 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.55
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4