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

• ChemBase ID: 478178
• Molecular Formular: C26H30N6
• Molecular Mass: 426.5566
• Monoisotopic Mass: 426.25319499
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCCC(C1)c1nncn1C)c1ccc(cc1)C
• InChI: InChI=1S/C26H30N6/c1-19-9-11-24(12-10-19)32-17-23(25(29-32)21-7-4-6-20(2)14-21)16-31-13-5-8-22(15-31)26-28-27-18-30(26)3/h4,6-7,9-12,14,17-18,22H,5,8,13,15-16H2,1-3H3
• InChIKey: KIQRBDHFUVOPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5114616
• LogD (pH = 7.4): 3.062655
• Log P: 4.7538085
• Molar Refractivity: 131.9596 cm^3
• Polarizability: 51.009727 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.97
• LOG S: -6.63
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5