3-[5-(1-methyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

• ChemBase ID: 320737
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n(cnc2)C)C1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cncn1C
• InChI: InChI=1S/C18H16N6O/c1-23-11-20-9-16(23)18(25)24-6-5-15-14(10-24)17(22-21-15)13-4-2-3-12(7-13)8-19/h2-4,7,9,11H,5-6,10H2,1H3,(H,21,22)
• InChIKey: BJFOOCCWSXLOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-methyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• IUPAC Traditional name: 3-[5-(3-methylimidazole-4-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• Synonyms: 3-{5-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83530265
• LogD (pH = 7.4): 0.94371545
• Log P: 0.9454626
• Molar Refractivity: 94.7421 cm^3
• Polarizability: 35.712112 Å^3
• Polar Surface Area: 90.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.56
• Polar Surface Area: 90.6 Å^2
• Rotatable Bonds: 2