5-(2-fluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 557677
• Molecular Formular: C16H14FN5O3
• Molecular Mass: 343.3124632
• Monoisotopic Mass: 343.10806755
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C16H14FN5O3/c17-12-3-1-2-4-14(12)25-8-11-5-13(22-21-11)16(24)18-7-10-6-15(23)20-9-19-10/h1-6,9H,7-8H2,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: UWHOSNLLHLMWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-fluorophenoxy)methyl]-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105826
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5403205
• LogD (pH = 7.4): 1.5321698
• Log P: 1.5404283
• Molar Refractivity: 87.5673 cm^3
• Polarizability: 32.142178 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.25
• LOG S: -1.95
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6