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

• ChemBase ID: 570905
• Molecular Formular: C23H25FN4O3
• Molecular Mass: 424.4680032
• Monoisotopic Mass: 424.1910689
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1F)OC
• InChI: InChI=1S/C23H25FN4O3/c1-30-18-5-3-16(4-6-18)23(29)28-11-9-27(10-12-28)15-17-14-25-26-22(17)20-8-7-19(31-2)13-21(20)24/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26)
• InChIKey: JEIIDGJPQZWUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1877031
• LogD (pH = 7.4): 2.9777987
• Log P: 3.00745
• Molar Refractivity: 117.1869 cm^3
• Polarizability: 45.205788 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -3.39
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 4