5,7-dimethyl-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 505647
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c12n(ncc1CN1Cc3c(noc3CC1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14-10-15(2)26-21(23-14)17(11-22-26)12-25-9-8-19-18(13-25)20(24-27-19)16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: FJFXLPXUOPXSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5,7-dimethyl-3-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine
• Synonyms: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0712711
• LogD (pH = 7.4): 2.5640004
• Log P: 2.7785833
• Molar Refractivity: 116.1738 cm^3
• Polarizability: 40.528168 Å^3
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -2.5
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 3