(2S)-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}oxolane-2-carboxamide

• ChemBase ID: 839221
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)[C@H]1OCCC1
• Canonical SMILES: O=C([C@@H]1CCCO1)Nc1ccnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H16ClN3O2/c16-12-4-1-3-11(9-12)10-19-14(6-7-17-19)18-15(20)13-5-2-8-21-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,18,20)/t13-/m0/s1
• InChIKey: ZXNGIZNTGDDELJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}oxolane-2-carboxamide
• IUPAC Traditional name: (2S)-N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}oxolane-2-carboxamide
• Synonyms: (2S)-N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.798576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5001888
• LogD (pH = 7.4): 2.5002546
• Log P: 2.5002573
• Molar Refractivity: 92.2348 cm^3
• Polarizability: 30.76103 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.49
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4