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

• ChemBase ID: 411275
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C(=O)N2C(CN(CC2)Cc2ccccc2)CO)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1CO)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-3-9-24-16(2)19(12-21-24)20(26)23-11-10-22(14-18(23)15-25)13-17-7-5-4-6-8-17/h4-8,12,18,25H,3,9-11,13-15H2,1-2H3
• InChIKey: LVOQFMLRHIHIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4383439
• LogD (pH = 7.4): 1.6296705
• Log P: 1.7192477
• Molar Refractivity: 114.8807 cm^3
• Polarizability: 39.24061 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.69
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6