3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)quinoline

• ChemBase ID: 779539
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: c1(c2n(c3cc4c(nc3)cccc4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H18N6/c1-2-5-17-14(4-1)10-15(13-22-17)24-9-7-21-19(24)18-11-16-12-20-6-3-8-25(16)23-18/h1-2,4-5,7,9-11,13,20H,3,6,8,12H2
• InChIKey: ZTYKHJANASNISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)quinoline
• IUPAC Traditional name: 3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)quinoline
• Synonyms: 2-[1-(3-quinolinyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9638626
• LogD (pH = 7.4): 0.65117925
• Log P: 2.0993304
• Molar Refractivity: 127.5826 cm^3
• Polarizability: 39.262257 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: 1.57
• LOG S: -1.94
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2