2-{[5-(3-fluoropyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 332604
• Molecular Formular: C21H22FN5
• Molecular Mass: 363.4312832
• Monoisotopic Mass: 363.18592395
• SMILES: c12n(nc(c1)CN1Cc3c(CC1)cccc3)CCN(C2)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1N1CCn2c(C1)cc(n2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22FN5/c22-20-12-23-7-5-21(20)26-9-10-27-19(15-26)11-18(24-27)14-25-8-6-16-3-1-2-4-17(16)13-25/h1-5,7,11-12H,6,8-10,13-15H2
• InChIKey: IMMNCWXDLYPERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(3-fluoropyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[5-(3-fluoropyridin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[5-(3-fluoro-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24129057
• LogD (pH = 7.4): 2.408581
• Log P: 2.6943588
• Molar Refractivity: 115.9133 cm^3
• Polarizability: 39.006798 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -2.47
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3