1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}azepane

• ChemBase ID: 413786
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCCCCC1
• Canonical SMILES: CCCc1cc(N2CCCCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C15H22N4/c1-2-7-13-12-15(18-10-5-3-4-6-11-18)19-14(17-13)8-9-16-19/h8-9,12H,2-7,10-11H2,1H3
• InChIKey: UWEGXQDEGHVHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}azepane
• IUPAC Traditional name: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}azepane
• Synonyms: 7-azepan-1-yl-5-propylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4216702
• LogD (pH = 7.4): 3.4217165
• Log P: 3.421717
• Molar Refractivity: 88.0179 cm^3
• Polarizability: 29.286844 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: 2
• H Donor: 0
• Log P: 3.67
• LOG S: -4.22
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3