2-(4-methyl-1H-pyrazol-1-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 394718
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c12c(noc2CCN(C(=O)C(n2ncc(c2)C)C)C1)c1ccccc1
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-13-10-20-23(11-13)14(2)19(24)22-9-8-17-16(12-22)18(21-25-17)15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12H2,1-2H3
• InChIKey: BRNIRMYUPFPFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-1-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 2-(4-methylpyrazol-1-yl)-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4548702
• LogD (pH = 7.4): 2.4549656
• Log P: 2.4549668
• Molar Refractivity: 106.313 cm^3
• Polarizability: 36.949825 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.39
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3