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

• ChemBase ID: 629574
• Molecular Formular: C25H26F2N6
• Molecular Mass: 448.5109464
• Monoisotopic Mass: 448.2187013
• SMILES: n1(nc(c(c1)CN1CC(c2n(cnn2)C)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C25H26F2N6/c1-17-6-3-4-8-21(17)24-19(15-33(30-24)23-10-9-20(26)12-22(23)27)14-32-11-5-7-18(13-32)25-29-28-16-31(25)2/h3-4,6,8-10,12,15-16,18H,5,7,11,13-14H2,1-2H3
• InChIKey: HZGMBOUTXUFDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-{[1-(2,4-difluorophenyl)-3-(2-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): 1.3586994
• LogD (pH = 7.4): 2.9816246
• Log P: 4.5257907
• Molar Refractivity: 127.3512 cm^3
• Polarizability: 48.475636 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: 3.73
• LOG S: -6.41
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5