1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 401463
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H23N7/c1-25-10-9-22-20(25)16-26-11-13-27(14-12-26)21-15-18(17-5-3-2-4-6-17)24-19-7-8-23-28(19)21/h2-10,15H,11-14,16H2,1H3
• InChIKey: KCTWSHJUUWWJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 7-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.755205
• LogD (pH = 7.4): 2.5893753
• Log P: 2.6333485
• Molar Refractivity: 120.0609 cm^3
• Polarizability: 42.661114 Å^3
• Polar Surface Area: 54.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.81
• Polar Surface Area: 54.49 Å^2
• Rotatable Bonds: 4