5-(5-ethylthiophen-2-yl)-2-propyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 535174
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: n12c([nH]c(cc1=O)c1sc(cc1)CC)cc(n2)CCC
• Canonical SMILES: CCCc1cc2n(n1)c(=O)cc([nH]2)c1ccc(s1)CC
• InChI: InChI=1S/C15H17N3OS/c1-3-5-10-8-14-16-12(9-15(19)18(14)17-10)13-7-6-11(4-2)20-13/h6-9,16H,3-5H2,1-2H3
• InChIKey: YHLDMHMQCXBMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-ethylthiophen-2-yl)-2-propyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(5-ethylthiophen-2-yl)-2-propyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-(5-ethyl-2-thienyl)-2-propylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.994666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6832552
• LogD (pH = 7.4): 3.6831517
• Log P: 3.6832566
• Molar Refractivity: 82.7996 cm^3
• Polarizability: 30.253885 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -4.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4