1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile

• ChemBase ID: 529047
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: n12c(N3CC(C#N)CCC3)cc(nc1ccn2)CCC
• Canonical SMILES: CCCc1cc(N2CCCC(C2)C#N)n2c(n1)ccn2
• InChI: InChI=1S/C15H19N5/c1-2-4-13-9-15(20-14(18-13)6-7-17-20)19-8-3-5-12(10-16)11-19/h6-7,9,12H,2-5,8,11H2,1H3
• InChIKey: JTHHOHDLFZELRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile
• Synonyms: 1-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.413717
• LogD (pH = 7.4): 2.4137487
• Log P: 2.4137492
• Molar Refractivity: 88.4821 cm^3
• Polarizability: 29.126434 Å^3
• Polar Surface Area: 57.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -2.92
• Polar Surface Area: 57.22 Å^2
• Rotatable Bonds: 3