N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase ID: 505030
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: c1(c2n(nc1)CCCC2)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H23N3O/c20-16(13-10-17-19-9-2-1-6-15(13)19)18-14-8-7-11-4-3-5-12(11)14/h10-12,14H,1-9H2,(H,18,20)/t11-,12-,14-/m0/s1
• InChIKey: QQYOXJRUFOMJMU-OBJOEFQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8217535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1560397
• LogD (pH = 7.4): 2.1560776
• Log P: 2.1560783
• Molar Refractivity: 89.7118 cm^3
• Polarizability: 29.731686 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.56
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2