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

• ChemBase ID: 474043
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C(C(=O)NCC1)Cc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C20H21N5O2/c1-13-10-18-22-16(11-14(2)25(18)23-13)20(27)24-9-8-21-19(26)17(24)12-15-6-4-3-5-7-15/h3-7,10-11,17H,8-9,12H2,1-2H3,(H,21,26)
• InChIKey: FOUQUXAKVCDEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6158412
• LogD (pH = 7.4): 1.6160266
• Log P: 1.6160293
• Molar Refractivity: 111.962 cm^3
• Polarizability: 38.04959 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: -0.07
• LOG S: -3.1
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3