propan-2-yl 2-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase ID: 586974
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c12n(nc(c1)CN1Cc3c(CC1)ccc(c3)F)CCN(C(=O)OC(C)C)C2
• Canonical SMILES: CC(OC(=O)N1CCn2c(C1)cc(n2)CN1CCc2c(C1)cc(cc2)F)C
• InChI: InChI=1S/C20H25FN4O2/c1-14(2)27-20(26)24-7-8-25-19(13-24)10-18(22-25)12-23-6-5-15-3-4-17(21)9-16(15)11-23/h3-4,9-10,14H,5-8,11-13H2,1-2H3
• InChIKey: XLINNHYUDJQFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC Traditional name: isopropyl 2-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• Synonyms: isopropyl 2-[(7-fluoro-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9721937
• LogD (pH = 7.4): 2.4412198
• Log P: 2.6404796
• Molar Refractivity: 112.6339 cm^3
• Polarizability: 38.55249 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -2.25
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4