2-propyl-5-(thiophen-3-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 681518
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: n12c(nc(n2)CCC)[nH]c(cc1=O)Cc1cscc1
• Canonical SMILES: CCCc1nn2c(n1)[nH]c(cc2=O)Cc1cscc1
• InChI: InChI=1S/C13H14N4OS/c1-2-3-11-15-13-14-10(6-9-4-5-19-8-9)7-12(18)17(13)16-11/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
• InChIKey: YAQCNEJDLUSTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-5-(thiophen-3-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-propyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-propyl-5-(3-thienylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.527442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5879328
• LogD (pH = 7.4): 3.5876243
• Log P: 3.5879366
• Molar Refractivity: 77.6172 cm^3
• Polarizability: 27.567898 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.21
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4