2-(1-benzyl-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase ID: 790914
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1[nH]c(cc1CN1CC(N(Cc2ccccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-16(2)20-12-18(21-22-20)14-23-9-10-24(19(15-23)8-11-25)13-17-6-4-3-5-7-17/h3-7,12,16,19,25H,8-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: NQIXEPGLMGCICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-benzyl-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15712033
• LogD (pH = 7.4): 1.6141635
• Log P: 2.3885725
• Molar Refractivity: 103.4018 cm^3
• Polarizability: 39.858723 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -2.14
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6