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

• ChemBase ID: 650715
• Molecular Formular: C20H17FN6
• Molecular Mass: 360.3875832
• Monoisotopic Mass: 360.14987279
• SMILES: c1(c2c3c(nc(c2C#N)N)C2CCN3CC2)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1c1ccc(cc1)F)N1CCC2CC1
• InChI: InChI=1S/C20H17FN6/c21-13-3-1-11(2-4-13)17-15(10-24-26-17)16-14(9-22)20(23)25-18-12-5-7-27(8-6-12)19(16)18/h1-4,10,12H,5-8H2,(H2,23,25)(H,24,26)
• InChIKey: WKNXITDQSYAVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0380428
• LogD (pH = 7.4): 3.0402305
• Log P: 3.0402584
• Molar Refractivity: 103.1991 cm^3
• Polarizability: 39.574295 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.71
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 2