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

• ChemBase ID: 519219
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: c1(c2CN(C(=O)c3cnc(C#N)cc3)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C18H16N6O2/c1-10-16(11(2)26-23-10)17-14-9-24(6-5-15(14)21-22-17)18(25)12-3-4-13(7-19)20-8-12/h3-4,8H,5-6,9H2,1-2H3,(H,21,22)
• InChIKey: FWINTVAVQVMEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.494067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78387153
• LogD (pH = 7.4): 0.7839063
• Log P: 0.78391016
• Molar Refractivity: 95.6674 cm^3
• Polarizability: 35.78669 Å^3
• Polar Surface Area: 111.7 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: -0.16
• LOG S: -3.18
• Polar Surface Area: 111.7 Å^2
• Rotatable Bonds: 2