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

• ChemBase ID: 772355
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-4-3-5-14(8-12)10-20-16(9-13(2)19-20)18-17(21)15-6-7-22-11-15/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,18,21)
• InChIKey: UBSAQGPPIBWONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.229135
• LogD (pH = 7.4): 2.2297087
• Log P: 2.2297165
• Molar Refractivity: 97.3187 cm^3
• Polarizability: 32.3874 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: 2.17
• LOG S: -3.24
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4