1-ethyl-4-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 369579
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)CN(Cc2cn(c(c2)C#N)CC)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C20H24N4O/c1-4-22-12-17(9-19(22)10-21)13-23-14-20(25)24(11-16(23)3)18-7-5-6-15(2)8-18/h5-9,12,16H,4,11,13-14H2,1-3H3
• InChIKey: FCKKAHKVMIVCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[2-methyl-4-(3-methylphenyl)-5-oxo-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.523067
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4324183
• LogD (pH = 7.4): 2.875973
• Log P: 2.8859308
• Molar Refractivity: 99.5727 cm^3
• Polarizability: 37.872677 Å^3
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.19
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 4