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

• ChemBase ID: 560718
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C18H22N6/c1-2-24-13-15(11-21-24)12-22-7-9-23(10-8-22)18-16-5-3-4-6-17(16)19-14-20-18/h3-6,11,13-14H,2,7-10,12H2,1H3
• InChIKey: YKHJBLRCUZSFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}quinazoline
• IUPAC Traditional name: 4-{4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl}quinazoline
• Synonyms: 4-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.86992735
• LogD (pH = 7.4): 2.3176856
• Log P: 2.4838247
• Molar Refractivity: 107.8573 cm^3
• Polarizability: 37.20833 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: 1.25
• LOG S: -1.61
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4