(3S,6S)-6-benzyl-3-methyl-4-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 724734
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1([C@H](C(=O)N[C@H](C1)Cc1ccccc1)C)Cc1cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1C[C@@H](NC(=O)[C@@H]1C)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-3-9-23-13-17(11-20-23)12-22-14-18(21-19(24)15(22)2)10-16-7-5-4-6-8-16/h3-8,11,13,15,18H,1,9-10,12,14H2,2H3,(H,21,24)/t15-,18-/m0/s1
• InChIKey: BDEZUFBBWKOKDH-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-6-benzyl-3-methyl-4-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: (3S,6S)-6-benzyl-3-methyl-4-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-2-one
• Synonyms: (3S,6S)-4-[(1-allyl-1H-pyrazol-4-yl)methyl]-6-benzyl-3-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6102978
• LogD (pH = 7.4): 2.408275
• Log P: 2.4386098
• Molar Refractivity: 107.033 cm^3
• Polarizability: 36.911232 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.57
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6