1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 694997
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c12c(cnn1cccn2)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C16H17N5OS/c22-16(14-3-1-10-23-14)20-8-6-19(7-9-20)12-13-11-18-21-5-2-4-17-15(13)21/h1-5,10-11H,6-9,12H2
• InChIKey: KGPFBVBZHPELSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 3-{[4-(2-thienylcarbonyl)-1-piperazinyl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0423527
• LogD (pH = 7.4): 1.42746
• Log P: 1.4354391
• Molar Refractivity: 100.198 cm^3
• Polarizability: 33.51114 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: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.0
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3