5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)isoquinoline

• ChemBase ID: 754830
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c1(c2n(c3c4c(cncc4)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1c1cccc2c1ccnc2
• InChI: InChI=1S/C18H16N6/c1-2-13-11-19-5-4-15(13)17(3-1)23-8-7-21-18(23)16-10-14-12-20-6-9-24(14)22-16/h1-5,7-8,10-11,20H,6,9,12H2
• InChIKey: AHVLYOOQYPNWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)isoquinoline
• IUPAC Traditional name: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)isoquinoline
• Synonyms: 5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7008861
• LogD (pH = 7.4): 1.0863167
• Log P: 1.6535202
• Molar Refractivity: 123.0892 cm^3
• Polarizability: 37.410828 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -1.4
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2