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

• ChemBase ID: 620105
• Molecular Formular: C21H20FN5S
• Molecular Mass: 393.4804032
• Monoisotopic Mass: 393.14234489
• SMILES: c1(c(C2CN(Cc3cc4c(nsn4)cc3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H20FN5S/c22-17-5-1-3-15(10-17)18-11-23-24-21(18)16-4-2-8-27(13-16)12-14-6-7-19-20(9-14)26-28-25-19/h1,3,5-7,9-11,16H,2,4,8,12-13H2,(H,23,24)
• InChIKey: QYYSOLXHBKVSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3718191
• LogD (pH = 7.4): 3.1085646
• Log P: 4.307176
• Molar Refractivity: 110.7644 cm^3
• Polarizability: 43.559536 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -5.44
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4