1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 621201
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(n2nccc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)n1cccn1
• InChI: InChI=1S/C21H25N5O/c1-2-19(26-12-6-11-23-26)21(27)25-13-9-17(10-14-25)20-18(15-22-24-20)16-7-4-3-5-8-16/h3-8,11-12,15,17,19H,2,9-10,13-14H2,1H3,(H,22,24)
• InChIKey: RMXHAZKZOKNWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 4-(4-phenyl-1H-pyrazol-5-yl)-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6752603
• LogD (pH = 7.4): 2.675429
• Log P: 2.6754313
• Molar Refractivity: 117.2432 cm^3
• Polarizability: 41.549213 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.67
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5