3-(3-fluorophenoxy)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidine

• ChemBase ID: 431364
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(C1)Oc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OC1CN(C1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C19H21FN4O/c1-12(2)17-9-19(24-18(21-17)7-13(3)22-24)23-10-16(11-23)25-15-6-4-5-14(20)8-15/h4-9,12,16H,10-11H2,1-3H3
• InChIKey: NCAGBNSBGKBXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxy)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidine
• IUPAC Traditional name: 3-(3-fluorophenoxy)-1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine
• Synonyms: 7-[3-(3-fluorophenoxy)-1-azetidinyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.031199
• LogD (pH = 7.4): 4.031559
• Log P: 4.0315638
• Molar Refractivity: 104.3097 cm^3
• Polarizability: 35.46416 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -4.71
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 4