4-benzyl-2-(hydroxymethyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

• ChemBase ID: 613380
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: C(=O)(N1C(CN(CC1)Cc1ccccc1)CO)Nc1cn(nc1)C
• Canonical SMILES: OCC1CN(CCN1C(=O)Nc1cnn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c1-20-11-15(9-18-20)19-17(24)22-8-7-21(12-16(22)13-23)10-14-5-3-2-4-6-14/h2-6,9,11,16,23H,7-8,10,12-13H2,1H3,(H,19,24)
• InChIKey: XQFLEYPOZDRGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-(hydroxymethyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-2-(hydroxymethyl)-N-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
• Synonyms: 4-benzyl-2-(hydroxymethyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.284301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72841513
• LogD (pH = 7.4): 0.5723185
• Log P: 0.6938806
• Molar Refractivity: 104.9197 cm^3
• Polarizability: 35.140682 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.9
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 4