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

• ChemBase ID: 564822
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H21ClN4O2/c22-17-10-18(20(27)23-12-17)21(28)26-8-4-7-15(13-26)19-16(11-24-25-19)9-14-5-2-1-3-6-14/h1-3,5-6,10-12,15H,4,7-9,13H2,(H,23,27)(H,24,25)
• InChIKey: WRRIIRPLWABIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3036911
• LogD (pH = 7.4): 2.2983289
• Log P: 2.3038824
• Molar Refractivity: 110.5173 cm^3
• Polarizability: 41.07559 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -3.25
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4