(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide

• ChemBase ID: 5874
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: c1(cc(c(cc1)F)C1=NN([C@@](C1)(c1ccccc1)CCCN)C(=O)NCC)F
• Canonical SMILES: NCCC[C@]1(CC(=NN1C(=O)NCC)c1cc(F)ccc1F)c1ccccc1
• InChI: InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1
• InChIKey: OQMVLDZJPRSNOG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
• IUPAC Traditional name: (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
• Synonyms: (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE

Database IDs

• PubChem SID: 99444721; 160969301
• PubChem CID: 23586165

CALCULATED PROPERTIES

JChem

• Polarizability: 39.686848 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.4580765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12182424
• LogD (pH = 7.4): 0.7447268
• Log P: 3.1368132
• Molar Refractivity: 104.8078 cm^3

ALOGPS 2.1

• Solubility (Water): 9.96e-03 g/l
• Log P: 2.58
• LOG S: -4.59

DETAILS

DrugBank - DB08250

Drug information: experimental