2-(2-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 517693
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N6O2/c21-18(27)14-25-12-8-22-19(25)15-5-10-24(11-6-15)20(28)16-3-1-4-17(13-16)26-9-2-7-23-26/h1-4,7-9,12-13,15H,5-6,10-11,14H2,(H2,21,27)
• InChIKey: ZHKFOKXWZPCZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.580323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11758106
• LogD (pH = 7.4): 0.49994996
• Log P: 0.5260704
• Molar Refractivity: 105.2867 cm^3
• Polarizability: 40.02362 Å^3
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.84
• LOG S: -2.55
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 5