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

• ChemBase ID: 551508
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(c2c3c(nc(c2C#N)N)C2CCN3CC2)c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1c1ccc(cc1)OC)N1CCC2CC1
• InChI: InChI=1S/C21H20N6O/c1-28-14-4-2-12(3-5-14)18-16(11-24-26-18)17-15(10-22)21(23)25-19-13-6-8-27(9-7-13)20(17)19/h2-5,11,13H,6-9H2,1H3,(H2,23,25)(H,24,26)
• InChIKey: CFHIOSGVHKWIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-[3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448966
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.737663
• LogD (pH = 7.4): 2.7398572
• Log P: 2.7398853
• Molar Refractivity: 109.4459 cm^3
• Polarizability: 42.46096 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.7
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3