3-{1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine

• ChemBase ID: 822033
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: n1nc(cn1Cc1cc(n[nH]1)C(C)(C)C)C1CNCCC1
• Canonical SMILES: CC(c1n[nH]c(c1)Cn1nnc(c1)C1CCCNC1)(C)C
• InChI: InChI=1S/C15H24N6/c1-15(2,3)14-7-12(17-19-14)9-21-10-13(18-20-21)11-5-4-6-16-8-11/h7,10-11,16H,4-6,8-9H2,1-3H3,(H,17,19)
• InChIKey: FLUGCTBXCCMZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine
• IUPAC Traditional name: 3-{1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1,2,3-triazol-4-yl}piperidine
• Synonyms: 3-{1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9008708
• LogD (pH = 7.4): 0.08712339
• Log P: 2.2906504
• Molar Refractivity: 94.6589 cm^3
• Polarizability: 31.634592 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -1.58
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4