4-{5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

• ChemBase ID: 381714
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c(onc1C)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H21N5O2/c1-13-17(14(2)28-25-13)7-8-20(27)26-10-9-19-18(12-26)21(24-23-19)16-5-3-15(11-22)4-6-16/h3-6H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: CQKKZQHVFGVWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0403259
• LogD (pH = 7.4): 2.0404644
• Log P: 2.0404663
• Molar Refractivity: 106.8487 cm^3
• Polarizability: 40.537285 Å^3
• Polar Surface Area: 98.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -2.56
• Polar Surface Area: 98.81 Å^2
• Rotatable Bonds: 4