N-cyclopropyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 838616
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: c1(C(=O)N(C2CC2)C2CCOCC2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(N(C1CC1)C1CCOCC1)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H22FN3O3/c20-16-3-1-2-4-18(16)26-12-13-11-17(22-21-13)19(24)23(14-5-6-14)15-7-9-25-10-8-15/h1-4,11,14-15H,5-10,12H2,(H,21,22)
• InChIKey: CJIFYBAZNRGOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• Synonyms: N-cyclopropyl-5-[(2-fluorophenoxy)methyl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.075195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0175157
• LogD (pH = 7.4): 2.016634
• Log P: 2.017528
• Molar Refractivity: 95.1016 cm^3
• Polarizability: 35.78375 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.19
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6