N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 683329
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C13H18N4O3/c1-3-20-11-8-19-7-10(11)15-12(18)9-6-14-17-5-4-16(2)13(9)17/h4-6,10-11H,3,7-8H2,1-2H3,(H,15,18)/t10-,11-/m0/s1
• InChIKey: RAURJDVOHQMCEA-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.370524
• LogD (pH = 7.4): 0.37052372
• Log P: 0.37052423
• Molar Refractivity: 82.8334 cm^3
• Polarizability: 27.3775 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -1.8
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4