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

• ChemBase ID: 410698
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C22H25FN4O/c1-25-10-12-26(13-11-25)15-17-16-27(18-6-4-3-5-7-18)24-22(17)20-9-8-19(28-2)14-21(20)23/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: VSYQGUIEIBOASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2147505
• LogD (pH = 7.4): 2.9891024
• Log P: 3.8656871
• Molar Refractivity: 110.4563 cm^3
• Polarizability: 43.92066 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -3.61
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5