4-(3-benzyl-1H-pyrazol-5-yl)-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 844387
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-26-20(8-11-22-26)21(27)25-12-9-17(10-13-25)19-15-18(23-24-19)14-16-6-4-3-5-7-16/h3-8,11,15,17H,2,9-10,12-14H2,1H3,(H,23,24)
• InChIKey: CINJMWJWWQGKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-pyrazol-3-yl)-1-(2-ethylpyrazole-3-carbonyl)piperidine
• Synonyms: 4-(3-benzyl-1H-pyrazol-5-yl)-1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3585443
• LogD (pH = 7.4): 2.3590317
• Log P: 2.3590379
• Molar Refractivity: 118.2002 cm^3
• Polarizability: 39.812645 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: 1.35
• LOG S: -3.0
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5