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

• ChemBase ID: 447902
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c1(c2n(c3cnc(N4CCCCCC4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCCN(CC1)c1ccc(cn1)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C21H27N7/c1-2-4-11-26(10-3-1)20-7-6-17(16-24-20)27-13-9-23-21(27)19-14-18-15-22-8-5-12-28(18)25-19/h6-7,9,13-14,16,22H,1-5,8,10-12,15H2
• InChIKey: NYDAJBCNIJKASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridin-2-yl]azepane
• IUPAC Traditional name: 1-[5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)pyridin-2-yl]azepane
• Synonyms: 2-{1-[6-(1-azepanyl)-3-pyridinyl]-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): -0.9748557
• LogD (pH = 7.4): 1.2514054
• Log P: 2.7214394
• Molar Refractivity: 142.9895 cm^3
• Polarizability: 43.15052 Å^3
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -2.75
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 3