N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 590593
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1n(ccc1)CCCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCCn1cccn1
• InChI: InChI=1S/C15H23N3O/c19-15(6-2-10-18-11-3-9-16-18)17-14-8-7-12-4-1-5-13(12)14/h3,9,11-14H,1-2,4-8,10H2,(H,17,19)/t12-,13-,14-/m0/s1
• InChIKey: PHXJDKKZCIQJHA-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(pyrazol-1-yl)butanamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-4-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.677805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8088967
• LogD (pH = 7.4): 1.8090314
• Log P: 1.8090332
• Molar Refractivity: 85.4515 cm^3
• Polarizability: 28.984915 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.9
• LOG S: -2.73
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5