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

• ChemBase ID: 341987
• Molecular Formular: C25H25FN6O
• Molecular Mass: 444.5040032
• Monoisotopic Mass: 444.20738767
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H25FN6O/c26-21-8-4-7-19(15-21)25(33)29-23-9-12-28-32(23)22-10-13-31(14-11-22)17-20-16-27-30-24(20)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: BGUZDBAHHHZLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.054396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8531727
• LogD (pH = 7.4): 2.5824585
• Log P: 3.8135226
• Molar Refractivity: 138.4799 cm^3
• Polarizability: 48.507313 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: 3.08
• LOG S: -5.68
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6