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

• ChemBase ID: 684048
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCOc1c2ncccc2ccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCOc1cccc2c1nccc2
• InChI: InChI=1S/C21H22N6O/c1-4-16-5-2-8-23-20(16)19(6-1)28-13-12-26-11-9-24-21(26)18-14-17-15-22-7-3-10-27(17)25-18/h1-2,4-6,8-9,11,14,22H,3,7,10,12-13,15H2
• InChIKey: OXTANOSKECDGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99967057
• LogD (pH = 7.4): 0.6361135
• Log P: 2.0854216
• Molar Refractivity: 128.0379 cm^3
• Polarizability: 42.818924 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -1.26
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5