3-(4-benzyl-1H-pyrazol-5-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 722898
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-15(2)19-12-20(25-24-19)22(28)27-10-6-9-17(14-27)21-18(13-23-26-21)11-16-7-4-3-5-8-16/h3-5,7-8,12-13,15,17H,6,9-11,14H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: PLIYHUWLASRUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4208405
• LogD (pH = 7.4): 3.419072
• Log P: 3.421087
• Molar Refractivity: 112.3535 cm^3
• Polarizability: 41.656654 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.93
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5