1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 840430
• Molecular Formular: C22H28FN5
• Molecular Mass: 381.4896232
• Monoisotopic Mass: 381.23287414
• SMILES: n1(ncc(c1)CN1CC(c2c(cn[nH]2)CC(C)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H28FN5/c1-16(2)10-19-12-24-26-22(19)18-4-3-9-27(15-18)13-17-11-25-28(14-17)21-7-5-20(23)6-8-21/h5-8,11-12,14,16,18H,3-4,9-10,13,15H2,1-2H3,(H,24,26)
• InChIKey: IHZHJTAEUAZBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-isobutyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3657029
• LogD (pH = 7.4): 3.1050656
• Log P: 4.291718
• Molar Refractivity: 112.2993 cm^3
• Polarizability: 42.50731 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.67
• LOG S: -5.58
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5