1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 547695
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H18N6O/c24-17(16-11-19-21-23(16)14-6-2-1-3-7-14)22-10-4-5-13(12-22)15-8-9-18-20-15/h1-3,6-9,11,13H,4-5,10,12H2,(H,18,20)
• InChIKey: PQHJTOBRYWVPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(3-phenyl-1,2,3-triazole-4-carbonyl)-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3549995
• LogD (pH = 7.4): 1.355157
• Log P: 1.3551594
• Molar Refractivity: 91.8547 cm^3
• Polarizability: 34.25113 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.13
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3