N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]oxolane-2-carboxamide

• ChemBase ID: 584602
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c([nH]nc1)c1ccccc1)CN(C(=O)C1OCCC1)C
• Canonical SMILES: O=C(N(Cc1cn[nH]c1c1ccccc1)C)C1CCCO1
• InChI: InChI=1S/C16H19N3O2/c1-19(16(20)14-8-5-9-21-14)11-13-10-17-18-15(13)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,17,18)
• InChIKey: SILRPWUZOTVRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-phenyl-2H-pyrazol-4-yl)methyl]oxolane-2-carboxamide
• Synonyms: N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4564811
• LogD (pH = 7.4): 1.4565432
• Log P: 1.4565796
• Molar Refractivity: 81.3127 cm^3
• Polarizability: 32.136906 Å^3
• Polar Surface Area: 58.22 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: 1.58
• LOG S: -3.25
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4