1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 850114
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4/c1-2-7-20(8-3-1)24-22(17-25-26-24)18-27-12-14-28(15-13-27)23-11-10-19-6-4-5-9-21(19)16-23/h1-9,17,23H,10-16,18H2,(H,25,26)
• InChIKey: YFQRFOGCBAYQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4894418
• LogD (pH = 7.4): 3.114233
• Log P: 4.65638
• Molar Refractivity: 116.0508 cm^3
• Polarizability: 45.801434 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -3.9
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4