N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 451358
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O4/c1-12-7-15(27-22-12)8-13-10-26-11-17(13)20-19(25)16-9-18(24)23(21-16)14-5-3-2-4-6-14/h2-7,9,13,17,21H,8,10-11H2,1H3,(H,20,25)/t13-,17+/m1/s1
• InChIKey: BKQYQOLXRMYSHB-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0463777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17848465
• LogD (pH = 7.4): -0.8572306
• Log P: 0.3380968
• Molar Refractivity: 109.1276 cm^3
• Polarizability: 36.83796 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.32
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5