5,8-difluoro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 820061
• Molecular Formular: C16H18F2N4
• Molecular Mass: 304.3377264
• Monoisotopic Mass: 304.14995304
• SMILES: n1n2c(cc1CN1Cc3c(CC1)c(ccc3F)F)CNCC2
• Canonical SMILES: Fc1ccc(c2c1CN(CC2)Cc1nn2c(c1)CNCC2)F
• InChI: InChI=1S/C16H18F2N4/c17-15-1-2-16(18)14-10-21(5-3-13(14)15)9-11-7-12-8-19-4-6-22(12)20-11/h1-2,7,19H,3-6,8-10H2
• InChIKey: KHRFZFMXUZNVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-difluoro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5,8-difluoro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 5,8-difluoro-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7445859
• LogD (pH = 7.4): 1.2245668
• Log P: 1.780565
• Molar Refractivity: 92.4934 cm^3
• Polarizability: 30.4032 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.76
• LOG S: -1.06
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2