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

• ChemBase ID: 841994
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C20H22N6O2/c21-18(27)14-24-12-9-22-19(24)15-5-3-10-25(13-15)20(28)16-6-1-2-7-17(16)26-11-4-8-23-26/h1-2,4,6-9,11-12,15H,3,5,10,13-14H2,(H2,21,27)
• InChIKey: NHPABNRQGBVPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.618278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.052440956
• LogD (pH = 7.4): 0.6573507
• Log P: 0.68197787
• Molar Refractivity: 105.1327 cm^3
• Polarizability: 40.028374 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: -0.37
• LOG S: -2.95
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 5