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

• ChemBase ID: 345827
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2onc(c2)CCC)ccn1
• Canonical SMILES: CCCc1noc(c1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H20N6O/c1-2-3-12-8-14(23-20-12)11-21-6-5-18-16(21)15-9-13-10-17-4-7-22(13)19-15/h5-6,8-9,17H,2-4,7,10-11H2,1H3
• InChIKey: TVONPRYIRIOIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-oxazole
• IUPAC Traditional name: 3-propyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2-oxazole
• Synonyms: 2-{1-[(3-propyl-5-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): -0.8630183
• LogD (pH = 7.4): 0.9411646
• Log P: 1.5092518
• Molar Refractivity: 108.4505 cm^3
• Polarizability: 33.254555 Å^3
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -1.4
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 5