1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(3-methoxybenzoyl)piperazine

• ChemBase ID: 849265
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c12c(C(=O)N3CCN(C(=O)c4cc(OC)ccc4)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C21H23N5O3/c1-14-11-15(2)26-19(23-14)18(13-22-26)21(28)25-9-7-24(8-10-25)20(27)16-5-4-6-17(12-16)29-3/h4-6,11-13H,7-10H2,1-3H3
• InChIKey: ZDRPNDKLPMTFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(3-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(3-methoxybenzoyl)piperazine
• Synonyms: 3-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0524088
• LogD (pH = 7.4): 1.0524136
• Log P: 1.0524136
• Molar Refractivity: 119.8416 cm^3
• Polarizability: 40.376724 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.74
• LOG S: -2.75
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3