2-butyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,5-dihydro-1H-pyrrole

• ChemBase ID: 366428
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c12c(cnn1cc(cn2)CN1C(C=CC1)CCCC)c1ccccc1
• Canonical SMILES: CCCCC1C=CCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-2-3-10-19-11-7-12-24(19)15-17-13-22-21-20(14-23-25(21)16-17)18-8-5-4-6-9-18/h4-9,11,13-14,16,19H,2-3,10,12,15H2,1H3
• InChIKey: UFOVFKKRDFFBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-butyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,5-dihydropyrrole
• Synonyms: 6-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6721175
• LogD (pH = 7.4): 3.4412038
• Log P: 4.4255204
• Molar Refractivity: 113.9469 cm^3
• Polarizability: 40.55331 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -3.37
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 6