4-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}quinazoline

• ChemBase ID: 715441
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: n1(c(ccn1)CN1CCN(c2c3c(ncn2)cccc3)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nccc1CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C22H22N6/c1-2-6-18(7-3-1)28-19(10-11-25-28)16-26-12-14-27(15-13-26)22-20-8-4-5-9-21(20)23-17-24-22/h1-11,17H,12-16H2
• InChIKey: STBUAGSYTYWLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}quinazoline
• IUPAC Traditional name: 4-{4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl}quinazoline
• Synonyms: 4-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.17237
• LogD (pH = 7.4): 3.5640683
• Log P: 3.7049763
• Molar Refractivity: 112.4445 cm^3
• Polarizability: 43.925426 Å^3
• Polar Surface Area: 50.08 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: 2.67
• LOG S: -3.17
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4