5-amino-3-[3-(1H-pyrazol-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 651502
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(n2nccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)n1cccn1)N1CCC2CC1
• InChI: InChI=1S/C20H18N6/c21-12-16-17(14-3-1-4-15(11-14)26-8-2-7-23-26)19-18(24-20(16)22)13-5-9-25(19)10-6-13/h1-4,7-8,11,13H,5-6,9-10H2,(H2,22,24)
• InChIKey: LAURSSSPTCVGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-[3-(1H-pyrazol-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-[3-(pyrazol-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 6-amino-8-[3-(1H-pyrazol-1-yl)phenyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6337416
• LogD (pH = 7.4): 2.6459575
• Log P: 2.6461153
• Molar Refractivity: 102.8928 cm^3
• Polarizability: 39.263027 Å^3
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.76
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 2