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

• ChemBase ID: 436121
• Molecular Formular: C22H26FN3OS
• Molecular Mass: 399.5247432
• Monoisotopic Mass: 399.17806169
• SMILES: n1(nc(c(c1)CN1CC(CO)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H26FN3OS/c1-15-10-19(16(2)28-15)22-18(12-25-9-5-6-17(11-25)14-27)13-26(24-22)21-8-4-3-7-20(21)23/h3-4,7-8,10,13,17,27H,5-6,9,11-12,14H2,1-2H3
• InChIKey: PDSHNUNLUUHOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1943622
• LogD (pH = 7.4): 3.9458444
• Log P: 5.0686193
• Molar Refractivity: 113.6049 cm^3
• Polarizability: 44.496906 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -5.47
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5