N-(3,3-dimethylbutyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 817184
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCC(C)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCC(C)(C)C
• InChI: InChI=1S/C17H22FN3O2/c1-17(2,3)7-8-19-16(22)15-10-13(20-21-15)11-23-14-6-4-5-12(18)9-14/h4-6,9-10H,7-8,11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: FTRLYEDNNYMBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2779624
• LogD (pH = 7.4): 3.2699683
• Log P: 3.2780666
• Molar Refractivity: 87.4155 cm^3
• Polarizability: 32.82336 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.57
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7