N-(1-carbamoylcyclopentyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 864669
• Molecular Formular: C16H17FN4O2
• Molecular Mass: 316.3301832
• Monoisotopic Mass: 316.13355402
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C16H17FN4O2/c17-11-6-2-1-5-10(11)12-9-13(21-20-12)14(22)19-16(15(18)23)7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2,(H2,18,23)(H,19,22)(H,20,21)
• InChIKey: COUARAGGCWDXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcyclopentyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcyclopentyl)-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cyclopentyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.061131
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7012912
• LogD (pH = 7.4): 1.6922715
• Log P: 1.7014146
• Molar Refractivity: 82.9384 cm^3
• Polarizability: 32.14364 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.5
• LOG S: -1.93
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4