N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,6-dihydroxybenzamide

• ChemBase ID: 765403
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1c(O)cccc1O)C
• Canonical SMILES: O=C(c1c(O)cccc1O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H19N3O3/c1-9-11(10(2)18-17-9)5-4-8-16-15(21)14-12(19)6-3-7-13(14)20/h3,6-7,19-20H,4-5,8H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: LHWFOWHMAYKEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,6-dihydroxybenzamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,6-dihydroxybenzamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,6-dihydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.042198
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.8285704
• LogD (pH = 7.4): 2.743872
• Log P: 2.83325
• Molar Refractivity: 81.3921 cm^3
• Polarizability: 29.851517 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 3.2
• LOG S: -3.46
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5