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

• ChemBase ID: 646692
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)c1n[nH]cc1)N1CCC2CC1
• InChI: InChI=1S/C18H16N6O/c19-9-11-15(14-2-1-13(25-14)12-3-6-21-23-12)17-16(22-18(11)20)10-4-7-24(17)8-5-10/h1-3,6,10H,4-5,7-8H2,(H2,20,22)(H,21,23)
• InChIKey: YGDASTYPKUSVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8771394
• LogD (pH = 7.4): 1.8777955
• Log P: 1.8778044
• Molar Refractivity: 95.2511 cm^3
• Polarizability: 36.81118 Å^3
• Polar Surface Area: 107.76 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: 3.14
• LOG S: -4.57
• Polar Surface Area: 107.76 Å^2
• Rotatable Bonds: 2