5-(2-methoxyphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 318577
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)10-20(3)17(21)14-9-13(18-19-14)11-23-16-8-6-5-7-15(16)22-4/h5-9,12H,10-11H2,1-4H3,(H,18,19)
• InChIKey: CPOKYNWVEBJJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-isobutyl-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.088149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5346951
• LogD (pH = 7.4): 2.5338397
• Log P: 2.5347075
• Molar Refractivity: 89.4059 cm^3
• Polarizability: 33.824635 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.49
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7