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

• ChemBase ID: 537371
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-13-4-6-14(7-5-13)17-11-24-25-19(17)15-3-2-8-26(12-15)21(28)16-9-18(22)20(27)23-10-16/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: HBNFAPGKEGPBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 3-chloro-5-({3-[4-(4-methylphenyl)-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): 2.3725982
• LogD (pH = 7.4): 2.3672504
• Log P: 2.372735
• Molar Refractivity: 110.9575 cm^3
• Polarizability: 42.4158 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: 1.79
• LOG S: -3.62
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3