3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1H-pyrazole

• ChemBase ID: 840993
• Molecular Formular: C23H17N5O2
• Molecular Mass: 395.41338
• Monoisotopic Mass: 395.13822481
• SMILES: c1(c2nc3c([nH]2)cccn3)c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1ccc2c(c1)OCO2)c1nc2c([nH]1)cccn2
• InChI: InChI=1S/C23H17N5O2/c1-2-5-15(6-3-1)12-28-13-17(22-25-18-7-4-10-24-23(18)26-22)21(27-28)16-8-9-19-20(11-16)30-14-29-19/h1-11,13H,12,14H2,(H,24,25,26)
• InChIKey: OSZHTNQHYLWOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1H-pyrazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{1H-imidazo[4,5-b]pyridin-2-yl}pyrazole
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2797575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1998425
• LogD (pH = 7.4): 4.195255
• Log P: 4.2002487
• Molar Refractivity: 133.5331 cm^3
• Polarizability: 44.974262 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -5.57
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4