1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 453319
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(N2CCCC2)CC1
• Canonical SMILES: c1ccc(cc1)c1cc(N2CCC(CC2)N2CCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C21H25N5/c1-2-6-17(7-3-1)19-16-21(26-20(23-19)8-11-22-26)25-14-9-18(10-15-25)24-12-4-5-13-24/h1-3,6-8,11,16,18H,4-5,9-10,12-15H2
• InChIKey: WZIZCZWKFZHMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)piperidine
• Synonyms: 5-phenyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1288246
• LogD (pH = 7.4): 0.8945654
• Log P: 3.3159869
• Molar Refractivity: 115.2118 cm^3
• Polarizability: 41.15906 Å^3
• Polar Surface Area: 36.67 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: 3.21
• LOG S: -3.47
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3