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

• ChemBase ID: 742667
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(cnn1cc(cn2)CN1CC(C(=O)OCC)CCC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-27-21(26)18-9-6-10-24(15-18)13-16-11-22-20-19(12-23-25(20)14-16)17-7-4-3-5-8-17/h3-5,7-8,11-12,14,18H,2,6,9-10,13,15H2,1H3
• InChIKey: NBCMLSDPEZRGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6767693
• LogD (pH = 7.4): 2.4120553
• Log P: 2.9733148
• Molar Refractivity: 115.1981 cm^3
• Polarizability: 41.479958 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -2.4
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6