1-ethyl-N-pentyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 703906
• Molecular Formular: C14H25N3O
• Molecular Mass: 251.3678
• Monoisotopic Mass: 251.19976244
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C14H25N3O/c1-5-7-8-9-15-14(18)13-10-12(11(3)4)16-17(13)6-2/h10-11H,5-9H2,1-4H3,(H,15,18)
• InChIKey: GVMXCDMDOOLNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-pentyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-isopropyl-N-pentylpyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-pentyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4163685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8955193
• LogD (pH = 7.4): 2.8955903
• Log P: 2.8955913
• Molar Refractivity: 85.8301 cm^3
• Polarizability: 28.228657 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.25
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7