1-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 683387
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2c(ncc2)CC)CC1)Cc1ccccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-20-23-10-13-27(20)16-21(28)26-11-8-18(9-12-26)22-19(15-24-25-22)14-17-6-4-3-5-7-17/h3-7,10,13,15,18H,2,8-9,11-12,14,16H2,1H3,(H,24,25)
• InChIKey: KHNODLQQIFCROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
• Synonyms: 4-(4-benzyl-1H-pyrazol-5-yl)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5470923
• LogD (pH = 7.4): 2.3543994
• Log P: 2.52966
• Molar Refractivity: 110.842 cm^3
• Polarizability: 41.87468 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.24
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6