2-fluoro-N-[1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 353267
• Molecular Formular: C22H25FN6O2
• Molecular Mass: 424.4713032
• Monoisotopic Mass: 424.20230229
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cn1ncc(c1)NC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C22H25FN6O2/c23-20-8-2-1-7-19(20)22(31)26-17-14-25-28(15-17)16-21(30)29-12-4-3-6-18(29)9-13-27-11-5-10-24-27/h1-2,5,7-8,10-11,14-15,18H,3-4,6,9,12-13,16H2,(H,26,31)
• InChIKey: DJJYAUSAXFJMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9536062
• LogD (pH = 7.4): 1.9537565
• Log P: 1.9537593
• Molar Refractivity: 138.0815 cm^3
• Polarizability: 42.91531 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -5.65
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7