5-(propan-2-yl)-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazole

• ChemBase ID: 474735
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C13H16N4O2/c1-8(2)12-5-11(16-19-12)13(18)17-4-3-10-9(7-17)6-14-15-10/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
• InChIKey: ASRMXNGSUFZCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazole
• Synonyms: 5-[(5-isopropyl-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8684459
• LogD (pH = 7.4): 0.86853355
• Log P: 0.86853576
• Molar Refractivity: 71.7426 cm^3
• Polarizability: 25.85534 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -3.39
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 1