4-(1H-pyrazol-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one

• ChemBase ID: 820052
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H28N4O/c26-21(7-3-4-17-15-22-23-16-17)25-12-10-24(11-13-25)20-9-8-18-5-1-2-6-19(18)14-20/h1-2,5-6,15-16,20H,3-4,7-14H2,(H,22,23)
• InChIKey: PUSDWVSTVSUFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
• Synonyms: 1-[4-(1H-pyrazol-4-yl)butanoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56166816
• LogD (pH = 7.4): 2.2950213
• Log P: 2.849203
• Molar Refractivity: 104.8691 cm^3
• Polarizability: 39.952126 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.25
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5