5-(2-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 533525
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c3ncn[nH]3)cccc2)C1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ncn1)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C22H20N6O/c29-22(17-9-5-4-8-16(17)21-23-14-24-27-21)28-11-10-19-18(13-28)20(26-25-19)12-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26)(H,23,24,27)
• InChIKey: NUPAQCYNJGGLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6378477
• LogD (pH = 7.4): 2.5655963
• Log P: 2.639228
• Molar Refractivity: 123.8038 cm^3
• Polarizability: 41.90469 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -4.18
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4