3-methoxy-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine

• ChemBase ID: 417516
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-22-14-8-10-20(12-14)17-11-15(13-5-3-2-4-6-13)19-16-7-9-18-21(16)17/h2-7,9,11,14H,8,10,12H2,1H3
• InChIKey: JOMDJDRQWZTWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• IUPAC Traditional name: 3-methoxy-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• Synonyms: 7-(3-methoxypyrrolidin-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -2.82
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.7845714
• LogD (pH = 7.4): 2.784609
• Log P: 2.7846096
• Molar Refractivity: 95.8298 cm^3
• Polarizability: 33.65502 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4