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

• ChemBase ID: 327081
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: c1(c2n(ncc2)c2ccccc2)c2c(nc(c1C#N)N)C1CCN2CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccnn1c1ccccc1)N1CCC2CC1
• InChI: InChI=1S/C20H18N6/c21-12-15-17(16-6-9-23-26(16)14-4-2-1-3-5-14)19-18(24-20(15)22)13-7-10-25(19)11-8-13/h1-6,9,13H,7-8,10-11H2,(H2,22,24)
• InChIKey: CURBBZWIILMRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(1-phenyl-1H-pyrazol-5-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(2-phenylpyrazol-3-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 6-amino-8-(1-phenyl-1H-pyrazol-5-yl)-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): 2.5605035
• LogD (pH = 7.4): 2.5660455
• Log P: 2.5661166
• Molar Refractivity: 102.7703 cm^3
• Polarizability: 39.263596 Å^3
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.89
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 2