5-(3-methoxyphenoxymethyl)-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 598987
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCCC(C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)7-8-18-17(21)16-9-13(19-20-16)11-23-15-6-4-5-14(10-15)22-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: RRDQHZYNMZSRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.677542
• LogD (pH = 7.4): 2.669548
• Log P: 2.6776464
• Molar Refractivity: 89.1872 cm^3
• Polarizability: 33.823185 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.0
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8