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

• ChemBase ID: 677188
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2ccc(n3ncnc3)cc2)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)Cc1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C20H26N6/c1-15(2)19-11-20(24-23-19)17-7-9-25(10-8-17)12-16-3-5-18(6-4-16)26-14-21-13-22-26/h3-6,11,13-15,17H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: FJDWOLKPQPEMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08340569
• LogD (pH = 7.4): 1.5221527
• Log P: 3.1062543
• Molar Refractivity: 106.3569 cm^3
• Polarizability: 40.140503 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -2.78
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5