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

• ChemBase ID: 317856
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(onc2C)C)ccn1
• Canonical SMILES: Cc1onc(c1Cn1ccnc1c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C15H18N6O/c1-10-13(11(2)22-19-10)9-20-5-4-17-15(20)14-7-12-8-16-3-6-21(12)18-14/h4-5,7,16H,3,6,8-9H2,1-2H3
• InChIKey: VMHOLZJGBWWMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7312169
• LogD (pH = 7.4): 0.0755654
• Log P: 0.6437075
• Molar Refractivity: 104.4948 cm^3
• Polarizability: 31.34006 Å^3
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -0.78
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 3