2-(1-methyl-1H-pyrazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine

• ChemBase ID: 463311
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c12c(cnn1cc(cn2)CN1C(c2nn(cc2)C)CCCC1)c1ccccc1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-26-12-10-20(25-26)21-9-5-6-11-27(21)15-17-13-23-22-19(14-24-28(22)16-17)18-7-3-2-4-8-18/h2-4,7-8,10,12-14,16,21H,5-6,9,11,15H2,1H3
• InChIKey: XQRGXPZTZDHERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine
• IUPAC Traditional name: 2-(1-methylpyrazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine
• Synonyms: 6-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.178335
• LogD (pH = 7.4): 3.4314318
• Log P: 3.5377223
• Molar Refractivity: 132.3336 cm^3
• Polarizability: 43.375034 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -1.95
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4