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

• ChemBase ID: 839792
• Molecular Formular: C25H26N6O
• Molecular Mass: 426.51354
• Monoisotopic Mass: 426.21680948
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C25H26N6O/c1-32-23-10-5-7-20(17-23)24-21(19-31(28-24)22-8-3-2-4-9-22)18-29-13-15-30(16-14-29)25-26-11-6-12-27-25/h2-12,17,19H,13-16,18H2,1H3
• InChIKey: YQTVXBRKYRMCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4337356
• LogD (pH = 7.4): 4.0467978
• Log P: 4.369381
• Molar Refractivity: 127.3487 cm^3
• Polarizability: 49.86798 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: 3.44
• LOG S: -5.08
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5