1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 511544
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CN1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-16-6-2-3-7-18(16)19-14-22-23-21(19)17-8-12-25(13-9-17)20(26)15-24-10-4-5-11-24/h2-3,6-7,14,17H,4-5,8-13,15H2,1H3,(H,22,23)
• InChIKey: WJKIQOFFNNPUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(pyrrolidin-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23030469
• LogD (pH = 7.4): 1.5392929
• Log P: 2.292427
• Molar Refractivity: 105.8342 cm^3
• Polarizability: 41.4077 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.73
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4