N-{4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3-methylphenyl}acetamide

• ChemBase ID: 654562
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-4-15-12-21-23-19(15)16-7-9-24(10-8-16)20(26)18-6-5-17(11-13(18)2)22-14(3)25/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,21,23)(H,22,25)
• InChIKey: ZQQGNANJGIDUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3-methylphenyl}acetamide
• IUPAC Traditional name: N-{4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-3-methylphenyl}acetamide
• Synonyms: N-(4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3976429
• LogD (pH = 7.4): 2.3977787
• Log P: 2.3977807
• Molar Refractivity: 104.9037 cm^3
• Polarizability: 38.293575 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: 1.83
• LOG S: -3.35
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4