1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-3-carbonitrile

• ChemBase ID: 574498
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c12c(cnn1cc(cn2)CN1CC(C#N)CCC1)c1ccccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H19N5/c20-9-15-5-4-8-23(12-15)13-16-10-21-19-18(11-22-24(19)14-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15H,4-5,8,12-13H2
• InChIKey: WNEUOQFGMNIESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-3-carbonitrile
• IUPAC Traditional name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-3-carbonitrile
• Synonyms: 1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9235798
• LogD (pH = 7.4): 2.5123045
• Log P: 2.5285618
• Molar Refractivity: 104.6597 cm^3
• Polarizability: 36.89503 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: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -1.43
• Polar Surface Area: 57.22 Å^2
• Rotatable Bonds: 3