1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 555042
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: CC(c1cc(N2CCN(CC2)C(=O)c2cccs2)n2c(n1)ccn2)C
• InChI: InChI=1S/C18H21N5OS/c1-13(2)14-12-17(23-16(20-14)5-6-19-23)21-7-9-22(10-8-21)18(24)15-4-3-11-25-15/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: KPXSYCMKQOUAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 5-isopropyl-7-[4-(2-thienylcarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0662246
• LogD (pH = 7.4): 3.066269
• Log P: 3.0662694
• Molar Refractivity: 109.1301 cm^3
• Polarizability: 36.726845 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -3.41
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3