N-[2-(2-chlorophenoxy)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 471583
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCOc1c(Cl)cccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCOc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-2-5-11-10-13(19-18-11)15(20)17-8-9-21-14-7-4-3-6-12(14)16/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: AEXLUXWXAHJFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenoxy)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenoxy)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(2-chlorophenoxy)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.796446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7961683
• LogD (pH = 7.4): 2.7946177
• Log P: 2.7963161
• Molar Refractivity: 82.7744 cm^3
• Polarizability: 31.292702 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: 2.41
• LOG S: -3.5
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7