1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}pent-4-en-1-one

• ChemBase ID: 328018
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(c(C2CN(C(=O)CCC=C)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c1-2-3-13-22(27)26-14-7-10-18(16-26)23-21(15-24-25-23)20-12-6-9-17-8-4-5-11-19(17)20/h2,4-6,8-9,11-12,15,18H,1,3,7,10,13-14,16H2,(H,24,25)
• InChIKey: VAWXICQOXHJDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}pent-4-en-1-one
• IUPAC Traditional name: 1-{3-[4-(naphthalen-1-yl)-2H-pyrazol-3-yl]piperidin-1-yl}pent-4-en-1-one
• Synonyms: 3-[4-(1-naphthyl)-1H-pyrazol-5-yl]-1-(4-pentenoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.798364
• LogD (pH = 7.4): 3.7984273
• Log P: 3.7984285
• Molar Refractivity: 110.0474 cm^3
• Polarizability: 44.36752 Å^3
• Polar Surface Area: 48.99 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: 3.27
• LOG S: -5.41
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5