N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-acetyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 743770
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H19N3O2/c1-8(18)12-7-13(17-16-12)14(19)15-11-6-5-9-3-2-4-10(9)11/h7,9-11H,2-6H2,1H3,(H,15,19)(H,16,17)/t9-,10-,11-/m0/s1
• InChIKey: VJPKVYUPDDVKBP-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-acetyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-acetyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8632817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2009499
• LogD (pH = 7.4): 1.07798
• Log P: 1.2027817
• Molar Refractivity: 71.861 cm^3
• Polarizability: 27.028309 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -1.47
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3