N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide

• ChemBase ID: 788220
• Molecular Formular: C16H14FN5OS
• Molecular Mass: 343.3786632
• Monoisotopic Mass: 343.09030931
• SMILES: c1([nH]c(NC(=O)N2Cc3c(scc3)CC2)nn1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C16H14FN5OS/c17-12-4-2-1-3-11(12)14-18-15(21-20-14)19-16(23)22-7-5-13-10(9-22)6-8-24-13/h1-4,6,8H,5,7,9H2,(H2,18,19,20,21,23)
• InChIKey: GZOZCVFCSNSABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• Synonyms: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.347908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7693896
• LogD (pH = 7.4): 2.5027244
• Log P: 2.7748063
• Molar Refractivity: 102.2759 cm^3
• Polarizability: 33.48098 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.99
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2