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

• ChemBase ID: 544871
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H20N4O/c22-17(19-13-8-7-11-4-3-5-12(11)13)16-10-15(20-21-16)14-6-1-2-9-18-14/h1-2,6,9-13H,3-5,7-8H2,(H,19,22)(H,20,21)/t11-,12-,13-/m0/s1
• InChIKey: JSFHKDWVOCWQDC-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.854873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4603314
• LogD (pH = 7.4): 2.4459333
• Log P: 2.4605374
• Molar Refractivity: 84.0655 cm^3
• Polarizability: 33.313213 Å^3
• Polar Surface Area: 70.67 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: 1.47
• LOG S: -2.62
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3