1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(propoxymethyl)pyrrolidine

• ChemBase ID: 842091
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: n12c(N3CC(CC3)COCCC)cc(nc1ccn2)CC
• Canonical SMILES: CCCOCC1CCN(C1)c1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C16H24N4O/c1-3-9-21-12-13-6-8-19(11-13)16-10-14(4-2)18-15-5-7-17-20(15)16/h5,7,10,13H,3-4,6,8-9,11-12H2,1-2H3
• InChIKey: LNVJFDQUEMIZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(propoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(propoxymethyl)pyrrolidine
• Synonyms: 5-ethyl-7-[3-(propoxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.580272
• LogD (pH = 7.4): 2.5803182
• Log P: 2.5803187
• Molar Refractivity: 94.5402 cm^3
• Polarizability: 31.821331 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.34
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 6