3,5-dimethyl-N-(4-pentanamidophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 419405
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CCCC)cc2)c([nH]nc1C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O2/c1-4-5-6-15(22)18-13-7-9-14(10-8-13)19-17(23)16-11(2)20-21-12(16)3/h7-10H,4-6H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: YEGQSVJKWDUQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-(4-pentanamidophenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-(4-pentanamidophenyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3,5-dimethyl-N-[4-(pentanoylamino)phenyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.543469
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5270007
• LogD (pH = 7.4): 2.5273175
• Log P: 2.5276296
• Molar Refractivity: 93.712 cm^3
• Polarizability: 33.686237 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.08
• LOG S: -3.27
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6