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

• ChemBase ID: 338401
• Molecular Formular: C25H25FN6O
• Molecular Mass: 444.5040032
• Monoisotopic Mass: 444.20738767
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2cc(F)ccc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H25FN6O/c26-21-8-4-7-19(15-21)24-20(16-27-30-24)17-31-13-10-22(11-14-31)32-23(9-12-28-32)29-25(33)18-5-2-1-3-6-18/h1-9,12,15-16,22H,10-11,13-14,17H2,(H,27,30)(H,29,33)
• InChIKey: RCYWHZDMQLUACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96178496
• LogD (pH = 7.4): 2.7177238
• Log P: 3.8135226
• Molar Refractivity: 138.4799 cm^3
• Polarizability: 48.509487 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -5.67
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6