2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 342409
• Molecular Formular: C25H25FN6O
• Molecular Mass: 444.5040032
• Monoisotopic Mass: 444.20738767
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN(CC1)c1cnccn1)c1ccccc1
• InChI: InChI=1S/C25H25FN6O/c1-33-21-7-8-22(23(26)15-21)25-19(18-32(29-25)20-5-3-2-4-6-20)17-30-11-13-31(14-12-30)24-16-27-9-10-28-24/h2-10,15-16,18H,11-14,17H2,1H3
• InChIKey: SZSGSYPQAWBKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3394907
• LogD (pH = 7.4): 3.7493587
• Log P: 3.91592
• Molar Refractivity: 126.9545 cm^3
• Polarizability: 49.473232 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.69
• LOG S: -5.02
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5