2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 466939
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: n1(ncc(c1)CN1CC(N(CC1)CCCc1ccccc1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H32N4O/c30-17-13-25-21-27(15-16-28(25)14-7-10-22-8-3-1-4-9-22)19-23-18-26-29(20-23)24-11-5-2-6-12-24/h1-6,8-9,11-12,18,20,25,30H,7,10,13-17,19,21H2
• InChIKey: RAGWCKBORKWYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-phenylpropyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(3-phenylpropyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73743224
• LogD (pH = 7.4): 2.4544284
• Log P: 3.7349083
• Molar Refractivity: 123.809 cm^3
• Polarizability: 48.336266 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.52
• LOG S: -3.8
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 9