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

• ChemBase ID: 642116
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c12c(cnn1cc(cn2)CN1C(c2occc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCCC1c1ccco1
• InChI: InChI=1S/C21H20N4O/c1-2-6-17(7-3-1)18-13-23-25-15-16(12-22-21(18)25)14-24-10-4-8-19(24)20-9-5-11-26-20/h1-3,5-7,9,11-13,15,19H,4,8,10,14H2
• InChIKey: UDCMMVGNGXJYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine
• IUPAC Traditional name: 2-(furan-2-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine
• Synonyms: 6-{[2-(2-furyl)pyrrolidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1163661
• LogD (pH = 7.4): 2.8673115
• Log P: 3.491879
• Molar Refractivity: 111.6672 cm^3
• Polarizability: 39.823532 Å^3
• Polar Surface Area: 46.57 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: 1.87
• LOG S: -2.3
• Polar Surface Area: 46.57 Å^2
• Rotatable Bonds: 4