N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzothiophene-5-carboxamide

• ChemBase ID: 573667
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H16N4OS/c21-16(12-4-5-13-11(9-12)6-8-22-13)17-10-15-19-18-14-3-1-2-7-20(14)15/h4-6,8-9H,1-3,7,10H2,(H,17,21)
• InChIKey: IUQQEEWLYSEWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzothiophene-5-carboxamide
• Synonyms: N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6602346
• LogD (pH = 7.4): 1.6606125
• Log P: 1.6606172
• Molar Refractivity: 87.3175 cm^3
• Polarizability: 33.173286 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.07
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3