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

• ChemBase ID: 863079
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N6O2/c21-18(27)14-24-11-8-22-19(24)16-5-2-9-25(13-16)20(28)15-4-1-6-17(12-15)26-10-3-7-23-26/h1,3-4,6-8,10-12,16H,2,5,9,13-14H2,(H2,21,27)
• InChIKey: NJVKRAIQVMWDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.052440006
• LogD (pH = 7.4): 0.6573507
• Log P: 0.68197787
• Molar Refractivity: 105.1327 cm^3
• Polarizability: 40.023525 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: -0.79
• LOG S: -2.59
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 5