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

• ChemBase ID: 568996
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: c12c(cnn1cc(cn2)CN1CCCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCCC1
• InChI: InChI=1S/C17H18N4/c1-2-6-15(7-3-1)16-11-19-21-13-14(10-18-17(16)21)12-20-8-4-5-9-20/h1-3,6-7,10-11,13H,4-5,8-9,12H2
• InChIKey: ADMBXFOVSBRFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16069837
• LogD (pH = 7.4): 1.6021566
• Log P: 2.6473923
• Molar Refractivity: 94.9935 cm^3
• Polarizability: 33.39791 Å^3
• Polar Surface Area: 33.43 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: 1.28
• LOG S: -1.32
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3