3-(4-phenyl-1H-pyrazol-5-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 719612
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-12-26-19(10-11-23-26)21(27)25-13-6-9-17(15-25)20-18(14-22-24-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,14,17H,2,6,9,12-13,15H2,1H3,(H,22,24)
• InChIKey: ZNGWZXZVUCJFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-phenyl-2H-pyrazol-3-yl)-1-(2-propylpyrazole-3-carbonyl)piperidine
• Synonyms: 3-(4-phenyl-1H-pyrazol-5-yl)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6045525
• LogD (pH = 7.4): 2.6046314
• Log P: 2.6046324
• Molar Refractivity: 118.4482 cm^3
• Polarizability: 41.25445 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: 1.86
• LOG S: -3.44
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5