N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 319522
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H23N3O/c1-9(2)13-8-14(18-17-13)15(19)16-12-7-6-10-4-3-5-11(10)12/h8-12H,3-7H2,1-2H3,(H,16,19)(H,17,18)/t10-,11-,12-/m0/s1
• InChIKey: KCISATPXSIHZPM-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.748186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.634048
• LogD (pH = 7.4): 2.6322787
• Log P: 2.6341763
• Molar Refractivity: 75.6231 cm^3
• Polarizability: 28.696918 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.03
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3