5-(2,4-difluorophenoxymethyl)-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 706187
• Molecular Formular: C16H16F2N4O3
• Molecular Mass: 350.3200464
• Monoisotopic Mass: 350.11904683
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H16F2N4O3/c17-9-3-4-14(11(18)6-9)25-8-10-7-13(22-21-10)16(24)20-12-2-1-5-19-15(12)23/h3-4,6-7,12H,1-2,5,8H2,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: HLNGRAMPDFQDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.10011
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0221663
• LogD (pH = 7.4): 1.0139078
• Log P: 1.0222739
• Molar Refractivity: 84.8244 cm^3
• Polarizability: 31.356232 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: -1.37
• LOG S: -1.89