N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-ethoxypropanamide

• ChemBase ID: 492628
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)Nc1ccnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-2-21-9-7-15(20)18-14-6-8-17-19(14)11-12-4-3-5-13(16)10-12/h3-6,8,10H,2,7,9,11H2,1H3,(H,18,20)
• InChIKey: RNULJHYQIBXGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-ethoxypropanamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-3-ethoxypropanamide
• Synonyms: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-3-ethoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4762516
• LogD (pH = 7.4): 2.476323
• Log P: 2.476324
• Molar Refractivity: 94.3965 cm^3
• Polarizability: 31.478952 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.73
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7