(2E)-1-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one

• ChemBase ID: 580583
• Molecular Formular: C22H21FN4O
• Molecular Mass: 376.4267432
• Monoisotopic Mass: 376.16993953
• SMILES: c1(c(C2CN(C(=O)/C=C/c3ncccc3)CCC2)[nH]nc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1F)/C=C/c1ccccn1
• InChI: InChI=1S/C22H21FN4O/c23-20-9-2-1-8-18(20)19-14-25-26-22(19)16-6-5-13-27(15-16)21(28)11-10-17-7-3-4-12-24-17/h1-4,7-12,14,16H,5-6,13,15H2,(H,25,26)/b11-10+
• InChIKey: APWAUUCBHUOPPM-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[4-(2-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one
• Synonyms: 2-((1E)-3-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-3-oxo-1-propen-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5852995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0036695
• LogD (pH = 7.4): 3.040889
• Log P: 3.041389
• Molar Refractivity: 107.7528 cm^3
• Polarizability: 41.48027 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -6.18
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4