N-[(1R,3R)-3-aminocyclopentyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 374317
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C15H18N4O2/c16-10-6-7-11(8-10)17-15(21)13-9-14(20)19(18-13)12-4-2-1-3-5-12/h1-5,9-11,18H,6-8,16H2,(H,17,21)/t10-,11-/m1/s1
• InChIKey: UXJTXVNOKPGZDM-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0500383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3799472
• LogD (pH = 7.4): -1.2521651
• Log P: -1.2511874
• Molar Refractivity: 90.0367 cm^3
• Polarizability: 30.276691 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.25
• LOG S: -2.38
• Polar Surface Area: 92.91 Å^2
• Rotatable Bonds: 3