1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-propylpyrrolidine

• ChemBase ID: 467109
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: c12c(cnn1cc(cn2)CN1C(CCC1)CCC)c1ccccc1
• Canonical SMILES: CCCC1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H24N4/c1-2-7-18-10-6-11-23(18)14-16-12-21-20-19(13-22-24(20)15-16)17-8-4-3-5-9-17/h3-5,8-9,12-13,15,18H,2,6-7,10-11,14H2,1H3
• InChIKey: ZJCPQULYTBMGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-propylpyrrolidine
• IUPAC Traditional name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-propylpyrrolidine
• Synonyms: 3-phenyl-6-[(2-propylpyrrolidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.83
• LOG S: -2.95
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.75829643
• LogD (pH = 7.4): 2.2709203
• Log P: 4.0310583
• Molar Refractivity: 108.5373 cm^3
• Polarizability: 38.93842 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0