2-{2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 674510
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c21-17(27)13-25-10-8-22-19(25)15-7-4-9-26(12-15)20(28)16-11-23-24-18(16)14-5-2-1-3-6-14/h1-3,5-6,8,10-11,15H,4,7,9,12-13H2,(H2,21,27)(H,23,24)
• InChIKey: PMVUPOFJXUZUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.808769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3039096
• LogD (pH = 7.4): 0.9086241
• Log P: 0.93341905
• Molar Refractivity: 105.2226 cm^3
• Polarizability: 40.701473 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -2.79
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5