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

• ChemBase ID: 610510
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3Cc4c(CC3)cccc4)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCn2c(C1)cc(n2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-15-20(28-14-22-15)21(27)25-8-9-26-19(13-25)10-18(23-26)12-24-7-6-16-4-2-3-5-17(16)11-24/h2-5,10,14H,6-9,11-13H2,1H3
• InChIKey: BRNCOVGPXIQXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-methyl-1,3-oxazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[5-(4-methyl-1,3-oxazole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({5-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8490305
• LogD (pH = 7.4): 0.69723487
• Log P: 0.9525406
• Molar Refractivity: 117.4754 cm^3
• Polarizability: 39.79554 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.39
• LOG S: -2.93
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 3