3-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 689558
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C17H21N5O2/c1-11(2)15-9-13(19-24-15)14-5-4-6-21(14)17(23)12-10-18-22-8-7-20(3)16(12)22/h7-11,14H,4-6H2,1-3H3
• InChIKey: JPMYOXAKVCTIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 7-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-1-methyl-1H-imidazo[1,2-b]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2586339
• LogD (pH = 7.4): 2.2586348
• Log P: 2.2586348
• Molar Refractivity: 100.4871 cm^3
• Polarizability: 33.29218 Å^3
• Polar Surface Area: 68.57 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: 1.54
• LOG S: -2.89
• Polar Surface Area: 68.57 Å^2
• Rotatable Bonds: 3