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

• ChemBase ID: 664335
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O2/c1-28-21-8-6-17(7-9-21)22-18(14-23-24-22)15-25-11-12-26(19-4-2-3-5-19)20(16-25)10-13-27/h6-9,14,19-20,27H,2-5,10-13,15-16H2,1H3,(H,23,24)
• InChIKey: PJXFCYWFAANCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59843165
• LogD (pH = 7.4): 0.8362203
• Log P: 2.7256773
• Molar Refractivity: 112.8067 cm^3
• Polarizability: 44.928764 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.3
• LOG S: -1.99
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6