3-(2-fluorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 365492
• Molecular Formular: C18H18FN5OS
• Molecular Mass: 371.4318232
• Monoisotopic Mass: 371.12160944
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C18H18FN5OS/c19-14-5-2-1-4-13(14)15-10-16(23-22-15)17(25)20-8-6-12-11-26-18-21-7-3-9-24(12)18/h1-2,4-5,10-11H,3,6-9H2,(H,20,25)(H,22,23)
• InChIKey: XNPNHBHJSKFDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.57998 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.07965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2639621
• LogD (pH = 7.4): 1.5064483
• Log P: 1.6311489
• Molar Refractivity: 102.6219 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -3.18