3-methyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one

• ChemBase ID: 652717
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: c12c(C(c3cn(nc3)CC=C)CC(=O)N1)c(no2)C
• Canonical SMILES: C=CCn1ncc(c1)C1CC(=O)Nc2c1c(C)no2
• InChI: InChI=1S/C13H14N4O2/c1-3-4-17-7-9(6-14-17)10-5-11(18)15-13-12(10)8(2)16-19-13/h3,6-7,10H,1,4-5H2,2H3,(H,15,18)
• InChIKey: MFKNMIMGEXGHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• IUPAC Traditional name: 3-methyl-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-4H,5H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-3-methyl-4,7-dihydroisoxazolo[5,4-b]pyridin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.094991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68157214
• LogD (pH = 7.4): 0.6735153
• Log P: 0.6817584
• Molar Refractivity: 82.1824 cm^3
• Polarizability: 25.794895 Å^3
• Polar Surface Area: 72.95 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: 0.57
• LOG S: -1.57
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3