4-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)quinazoline

• ChemBase ID: 337497
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: c1cc(CN2CCN(CC2)c2ncnc3c2cccc3)cc(c1)n1cccn1
• InChI: InChI=1S/C22H22N6/c1-2-8-21-20(7-1)22(24-17-23-21)27-13-11-26(12-14-27)16-18-5-3-6-19(15-18)28-10-4-9-25-28/h1-10,15,17H,11-14,16H2
• InChIKey: KHAIQGIAXGQTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4510956
• LogD (pH = 7.4): 3.2256112
• Log P: 3.784975
• Molar Refractivity: 112.567 cm^3
• Polarizability: 43.924725 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