5-(2,4-difluorophenoxymethyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 695531
• Molecular Formular: C17H19F2N3O3
• Molecular Mass: 351.3478664
• Monoisotopic Mass: 351.13944792
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NCC1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H19F2N3O3/c18-12-1-2-16(14(19)7-12)25-10-13-8-15(22-21-13)17(23)20-9-11-3-5-24-6-4-11/h1-2,7-8,11H,3-6,9-10H2,(H,20,23)(H,21,22)
• InChIKey: WIWIVPROALODJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9314859
• LogD (pH = 7.4): 1.9234859
• Log P: 1.9315902
• Molar Refractivity: 88.0281 cm^3
• Polarizability: 32.605274 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -4.96
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6