3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase ID: 601056
• Molecular Formular: C18H18FN5OS
• Molecular Mass: 371.4318232
• Monoisotopic Mass: 371.12160944
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(nns1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H18FN5OS/c1-11-17(26-23-21-11)18(25)24-8-2-3-13(10-24)16-15(9-20-22-16)12-4-6-14(19)7-5-12/h4-7,9,13H,2-3,8,10H2,1H3,(H,20,22)
• InChIKey: JGJHIIZVDPROBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Log P: 2.37269
• Molar Refractivity: 99.2847 cm^3
• Polarizability: 37.38638 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.369981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3726237
• LogD (pH = 7.4): 2.3726892

供应商提供(Chembridge)

• Log P: 2.02
• LOG S: -3.63
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1