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

• ChemBase ID: 857304
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n12c(cc(nc1ccn2)COC)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: COCc1cc(N2CCN(CC2)C(=O)c2cccs2)n2c(n1)ccn2
• InChI: InChI=1S/C17H19N5O2S/c1-24-12-13-11-16(22-15(19-13)4-5-18-22)20-6-8-21(9-7-20)17(23)14-3-2-10-25-14/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: QEJNOXHXRWMOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 5-(methoxymethyl)-7-[4-(2-thienylcarbonyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6485916
• LogD (pH = 7.4): 1.6486254
• Log P: 1.6486259
• Molar Refractivity: 106.3821 cm^3
• Polarizability: 35.689075 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -3.36
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4