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

• ChemBase ID: 398737
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12c(cnn1cc(cn2)CN1CC(C(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H21N5O/c20-18(25)16-7-4-8-23(13-16)11-14-9-21-19-17(10-22-24(19)12-14)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16H,4,7-8,11,13H2,(H2,20,25)
• InChIKey: LLHUKDUFORKGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.872938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0819082
• LogD (pH = 7.4): 0.68785566
• Log P: 1.6636702
• Molar Refractivity: 107.5026 cm^3
• Polarizability: 38.242638 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -2.94
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4