N-[(1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 414612
• Molecular Formular: C24H29FN4OS
• Molecular Mass: 440.5766632
• Monoisotopic Mass: 440.20461079
• SMILES: n1(nc(c(c1)CN1CC(CNC(=O)C)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C24H29FN4OS/c1-16-11-21(17(2)31-16)24-20(15-29(27-24)23-9-5-4-8-22(23)25)14-28-10-6-7-19(13-28)12-26-18(3)30/h4-5,8-9,11,15,19H,6-7,10,12-14H2,1-3H3,(H,26,30)
• InChIKey: XXMJUUSHPZVINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-[(1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.63514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9049098
• LogD (pH = 7.4): 3.6560984
• Log P: 4.7805843
• Molar Refractivity: 124.7062 cm^3
• Polarizability: 48.767807 Å^3
• Polar Surface Area: 50.16 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: 3.94
• LOG S: -5.54
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6