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

• ChemBase ID: 420672
• Molecular Formular: C23H18N6
• Molecular Mass: 378.42922
• Monoisotopic Mass: 378.15929461
• SMILES: c12c(n[nH]c1CCN(C2)c1nnc(cc1)c1ccccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C23H18N6/c24-14-16-5-4-8-18(13-16)23-19-15-29(12-11-21(19)26-28-23)22-10-9-20(25-27-22)17-6-2-1-3-7-17/h1-10,13H,11-12,15H2,(H,26,28)
• InChIKey: KBWMCIOAPVVISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(6-phenylpyridazin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• IUPAC Traditional name: 3-[5-(6-phenylpyridazin-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• Synonyms: 3-[5-(6-phenylpyridazin-3-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.350717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1550913
• LogD (pH = 7.4): 4.1603303
• Log P: 4.1603975
• Molar Refractivity: 115.354 cm^3
• Polarizability: 44.59948 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -5.56
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 3