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

• ChemBase ID: 604123
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1CCCn1ccnc1c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C17H22N6O/c1-12-15(13(2)24-21-12)4-3-7-22-8-6-19-17(22)16-10-14-11-18-5-9-23(14)20-16/h6,8,10,18H,3-5,7,9,11H2,1-2H3
• InChIKey: HFKCORLEFKDCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,2-oxazole
• Synonyms: 2-{1-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-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): -1.0051684
• LogD (pH = 7.4): 0.8086334
• Log P: 1.3769374
• Molar Refractivity: 113.8508 cm^3
• Polarizability: 34.94008 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: -0.2
• LOG S: -1.71
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 5