N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 483315
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H21N3O2/c1-8-11(14(19)17-16-8)7-13(18)15-12-6-5-9-3-2-4-10(9)12/h9-10,12H,2-7H2,1H3,(H,15,18)(H2,16,17,19)/t9-,10-,12-/m0/s1
• InChIKey: MPCMOOVRNLNGPY-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• Synonyms: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9191546
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.31783795
• LogD (pH = 7.4): 0.2123538
• Log P: 0.31939062
• Molar Refractivity: 83.0353 cm^3
• Polarizability: 27.66395 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.98
• LOG S: -2.81
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 3