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

• ChemBase ID: 703630
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5O3/c1-13-17(12-25)18(22-27-13)19(26)20-10-14-9-16-11-23(7-8-24(16)21-14)15-5-3-2-4-6-15/h9,15,25H,2-8,10-12H2,1H3,(H,20,26)
• InChIKey: VFSLRZCHDASHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.111561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2406143
• LogD (pH = 7.4): 0.46834993
• Log P: 0.953118
• Molar Refractivity: 113.5279 cm^3
• Polarizability: 38.23282 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.33
• LOG S: -2.95
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 5