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

• ChemBase ID: 374287
• Molecular Formular: C17H20F2N4
• Molecular Mass: 318.3643064
• Monoisotopic Mass: 318.1656031
• SMILES: n1n2c(cc1CN1Cc3c(CC1)c(ccc3F)F)CNCCC2
• Canonical SMILES: Fc1ccc(c2c1CN(CC2)Cc1nn2c(c1)CNCCC2)F
• InChI: InChI=1S/C17H20F2N4/c18-16-2-3-17(19)15-11-22(7-4-14(15)16)10-12-8-13-9-20-5-1-6-23(13)21-12/h2-3,8,20H,1,4-7,9-11H2
• InChIKey: KBPBXGIODOQFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4761207
• LogD (pH = 7.4): 0.45859048
• Log P: 1.8405248
• Molar Refractivity: 97.3588 cm^3
• Polarizability: 32.23515 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: 1.15
• LOG S: -1.5
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2