N-(1,3-dihydroxypropan-2-yl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 596149
• Molecular Formular: C14H16FN3O4
• Molecular Mass: 309.2929432
• Monoisotopic Mass: 309.11248423
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)CO
• InChI: InChI=1S/C14H16FN3O4/c15-9-2-1-3-12(4-9)22-8-10-5-13(18-17-10)14(21)16-11(6-19)7-20/h1-5,11,19-20H,6-8H2,(H,16,21)(H,17,18)
• InChIKey: BMSWPMYXCCHWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxypropan-2-yl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-dihydroxypropan-2-yl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105282
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.04655804
• LogD (pH = 7.4): 0.038396403
• Log P: 0.04666445
• Molar Refractivity: 76.773 cm^3
• Polarizability: 28.683744 Å^3
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.44
• LOG S: -2.39
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 7