5-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole

• ChemBase ID: 384855
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)Cc1ccccc1
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-12-17(24-11-19-12)18(23)22-8-7-15-14(10-22)16(21-20-15)9-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,20,21)
• InChIKey: OUULNTSPTSYKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole
• IUPAC Traditional name: 5-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole
• Synonyms: 3-benzyl-5-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98976094
• LogD (pH = 7.4): 0.9900524
• Log P: 0.99005616
• Molar Refractivity: 91.0191 cm^3
• Polarizability: 33.478775 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.51
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3