5-(3-fluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 576730
• Molecular Formular: C15H18FN3O3
• Molecular Mass: 307.3201232
• Monoisotopic Mass: 307.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C15H18FN3O3/c1-19(6-3-7-20)15(21)14-9-12(17-18-14)10-22-13-5-2-4-11(16)8-13/h2,4-5,8-9,20H,3,6-7,10H2,1H3,(H,17,18)
• InChIKey: GGUFUKXCGMWHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-(3-hydroxypropyl)-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.088387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.960623
• LogD (pH = 7.4): 0.9597678
• Log P: 0.9606352
• Molar Refractivity: 80.5726 cm^3
• Polarizability: 29.82593 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.41
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7