N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 763345
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H21N3O/c1-2-17-9-11(8-15-17)14(18)16-13-7-6-10-4-3-5-12(10)13/h8-10,12-13H,2-7H2,1H3,(H,16,18)/t10-,12-,13-/m0/s1
• InChIKey: KNLCBDFTLCWQFM-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-ethylpyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8197536
• LogD (pH = 7.4): 1.8197663
• Log P: 1.8197668
• Molar Refractivity: 81.9173 cm^3
• Polarizability: 26.856438 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.24
• LOG S: -2.92
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3