3-benzyl-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase ID: 859674
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(C(=O)N3C(C(=O)NCC3)Cc3ccccc3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-13-11-14(2)26-19(23-13)18(15(3)24-26)21(28)25-10-9-22-20(27)17(25)12-16-7-5-4-6-8-16/h4-8,11,17H,9-10,12H2,1-3H3,(H,22,27)
• InChIKey: SMHNJGSSGJDDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one
• Synonyms: 3-benzyl-4-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3614972
• LogD (pH = 7.4): 1.3615483
• Log P: 1.3615491
• Molar Refractivity: 116.9255 cm^3
• Polarizability: 39.812016 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.59
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3