4-{[3-cyclopentyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 531204
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(n(nc(n1)C1CCCC1)c1cc(c(cc1)C)C)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1c1ccc(c(c1)C)C)C1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-14-7-8-17(11-15(14)2)25-18(12-24-10-9-21-19(26)13-24)22-20(23-25)16-5-3-4-6-16/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: PTRBJQLOHPHDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-cyclopentyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[5-cyclopentyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• Synonyms: 4-{[3-cyclopentyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.267602
• LogD (pH = 7.4): 3.284496
• Log P: 3.2847161
• Molar Refractivity: 103.606 cm^3
• Polarizability: 39.65943 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.2
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4