{4-benzyl-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-yl}methanol

• ChemBase ID: 541325
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C(=O)N2C(CN(CC2)Cc2ccccc2)CO)n(nc(c1)C(C)C)C
• Canonical SMILES: OCC1CN(CCN1C(=O)c1cc(nn1C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-15(2)18-11-19(22(3)21-18)20(26)24-10-9-23(13-17(24)14-25)12-16-7-5-4-6-8-16/h4-8,11,15,17,25H,9-10,12-14H2,1-3H3
• InChIKey: NYRFISVTOQOYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6586626
• LogD (pH = 7.4): 1.8465285
• Log P: 1.9352494
• Molar Refractivity: 114.1288 cm^3
• Polarizability: 39.23992 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.31
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5