[4-benzyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-yl]methanol

• ChemBase ID: 646344
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N2C(CN(CC2)Cc2ccccc2)CO)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1CO)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-6-16-11-18(21-20-16)19(25)23-10-9-22(13-17(23)14-24)12-15-7-4-3-5-8-15/h3-5,7-8,11,17,24H,2,6,9-10,12-14H2,1H3,(H,20,21)
• InChIKey: USFOTNHBIYQIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-benzyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-yl]methanol
• IUPAC Traditional name: [4-benzyl-1-(5-propyl-2H-pyrazole-3-carbonyl)piperazin-2-yl]methanol
• Synonyms: {4-benzyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42984185
• LogD (pH = 7.4): 1.6212792
• Log P: 1.7131557
• Molar Refractivity: 98.9393 cm^3
• Polarizability: 37.48013 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.18
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6