1-(4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole

• ChemBase ID: 507912
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(n2cncc2)cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H19N5O/c28-22(17-6-8-18(9-7-17)27-13-11-23-15-27)26-12-10-20-19(14-26)21(25-24-20)16-4-2-1-3-5-16/h1-9,11,13,15H,10,12,14H2,(H,24,25)
• InChIKey: MYNDHEUGJZPGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole
• IUPAC Traditional name: 1-(4-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)imidazole
• Synonyms: 5-[4-(1H-imidazol-1-yl)benzoyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3518927
• LogD (pH = 7.4): 2.7947736
• Log P: 2.8273237
• Molar Refractivity: 119.2399 cm^3
• Polarizability: 42.416073 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.33
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3