4-(4-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)phenol

• ChemBase ID: 345091
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-33-26-9-5-6-21(18-26)27-22(20-31(28-27)24-7-3-2-4-8-24)19-29-14-16-30(17-15-29)23-10-12-25(32)13-11-23/h2-13,18,20,32H,14-17,19H2,1H3
• InChIKey: IPLYVDUOKRBNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)phenol
• IUPAC Traditional name: 4-(4-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperazin-1-yl)phenol
• Synonyms: 4-(4-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.300486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9120488
• LogD (pH = 7.4): 4.6662326
• Log P: 5.31054
• Molar Refractivity: 132.7193 cm^3
• Polarizability: 52.285748 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.49
• LOG S: -5.82
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5