N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 378041
• Molecular Formular: C25H25FN6O
• Molecular Mass: 444.5040032
• Monoisotopic Mass: 444.20738767
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2cc(F)ccc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H25FN6O/c26-21-7-4-8-23(15-21)31-18-19(16-28-31)17-30-13-10-22(11-14-30)32-24(9-12-27-32)29-25(33)20-5-2-1-3-6-20/h1-9,12,15-16,18,22H,10-11,13-14,17H2,(H,29,33)
• InChIKey: ROVWNWSBEGYYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: N-[2-(1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1691101
• LogD (pH = 7.4): 2.9230173
• Log P: 3.5620813
• Molar Refractivity: 138.39 cm^3
• Polarizability: 47.832947 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.42
• LOG S: -6.59
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6