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

• ChemBase ID: 538830
• Molecular Formular: C22H23FN4S
• Molecular Mass: 394.5082232
• Monoisotopic Mass: 394.16274598
• SMILES: n1(nc(c(c1)CN1CCC(C#N)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H23FN4S/c1-15-11-19(16(2)28-15)22-18(13-26-9-7-17(12-24)8-10-26)14-27(25-22)21-6-4-3-5-20(21)23/h3-6,11,14,17H,7-10,13H2,1-2H3
• InChIKey: NLGKIFFARBFDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• IUPAC Traditional name: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• Synonyms: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2811759
• LogD (pH = 7.4): 4.959649
• Log P: 5.379462
• Molar Refractivity: 112.5226 cm^3
• Polarizability: 43.72018 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -5.07
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4