3-chloro-5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 673285
• Molecular Formular: C20H18ClFN4O2
• Molecular Mass: 400.8339232
• Monoisotopic Mass: 400.11023174
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C20H18ClFN4O2/c21-17-8-14(9-23-19(17)27)20(28)26-7-1-2-13(11-26)18-16(10-24-25-18)12-3-5-15(22)6-4-12/h3-6,8-10,13H,1-2,7,11H2,(H,23,27)(H,24,25)
• InChIKey: XLPVHYOWKLMQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 3-chloro-5-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0018787
• LogD (pH = 7.4): 1.9965311
• Log P: 2.0020156
• Molar Refractivity: 106.1327 cm^3
• Polarizability: 40.34135 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -3.21
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3