3-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile

• ChemBase ID: 825446
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: c1(c2CN(c3c(C#N)nccn3)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: N#Cc1nccnc1N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C16H15N7O/c1-9-14(10(2)24-22-9)15-11-8-23(6-3-12(11)20-21-15)16-13(7-17)18-4-5-19-16/h4-5H,3,6,8H2,1-2H3,(H,20,21)
• InChIKey: GZMLAWSDHOPPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile
• Synonyms: 3-[3-(3,5-dimethylisoxazol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9706778
• LogD (pH = 7.4): 0.9707455
• Log P: 0.9707467
• Molar Refractivity: 89.3808 cm^3
• Polarizability: 33.119217 Å^3
• Polar Surface Area: 107.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -2.21
• Polar Surface Area: 107.52 Å^2
• Rotatable Bonds: 2