3-cyclohexyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,2-oxazole

• ChemBase ID: 584478
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n12c(cc(n1)CN1CCCC1)CN(Cc1cc(no1)C1CCCCC1)CC2
• Canonical SMILES: C1CCC(CC1)c1noc(c1)CN1CCn2c(C1)cc(n2)CN1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-2-6-17(7-3-1)21-13-20(27-23-21)16-25-10-11-26-19(15-25)12-18(22-26)14-24-8-4-5-9-24/h12-13,17H,1-11,14-16H2
• InChIKey: OJMPIZUROFRSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,2-oxazole
• IUPAC Traditional name: 3-cyclohexyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,2-oxazole
• Synonyms: 5-[(3-cyclohexyl-5-isoxazolyl)methyl]-2-(1-pyrrolidinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6082891
• LogD (pH = 7.4): 2.391751
• Log P: 2.773537
• Molar Refractivity: 118.6999 cm^3
• Polarizability: 41.03258 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -2.22
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 5