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

• ChemBase ID: 320289
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c12c(C(c3c([nH]nc3C)C)CC(=O)N1)c(no2)C
• Canonical SMILES: O=C1Nc2onc(c2C(C1)c1c(C)[nH]nc1C)C
• InChI: InChI=1S/C12H14N4O2/c1-5-10(6(2)15-14-5)8-4-9(17)13-12-11(8)7(3)16-18-12/h8H,4H2,1-3H3,(H,13,17)(H,14,15)
• InChIKey: QGOHMMGJKPZBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.094947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15456809
• LogD (pH = 7.4): 0.1494821
• Log P: 0.15776399
• Molar Refractivity: 67.5449 cm^3
• Polarizability: 24.064045 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -2.49
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 1