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

• ChemBase ID: 366181
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: c1(c2cn(nc2)CC=C)c2c(nc(c1C#N)N)C1CCN2CC1
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C17H18N6/c1-2-5-23-10-12(9-20-23)14-13(8-18)17(19)21-15-11-3-6-22(7-4-11)16(14)15/h2,9-11H,1,3-7H2,(H2,19,21)
• InChIKey: XFVOEYUIAHUBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-[1-(prop-2-en-1-yl)-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-[1-(prop-2-en-1-yl)pyrazol-4-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 8-(1-allyl-1H-pyrazol-4-yl)-6-amino-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): 1.716335
• LogD (pH = 7.4): 1.719368
• Log P: 1.7194067
• Molar Refractivity: 102.5972 cm^3
• Polarizability: 34.26114 Å^3
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.71
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 3