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

• ChemBase ID: 548070
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: c1(c2n(c3cc4c([nH]nc4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H17N7/c1-4-18-11-14-9-16(22-24(14)6-1)17-19-5-7-23(17)13-2-3-15-12(8-13)10-20-21-15/h2-3,5,7-10,18H,1,4,6,11H2,(H,20,21)
• InChIKey: XLIIUAMTHVANLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7732048
• LogD (pH = 7.4): -0.18309547
• Log P: 1.2647376
• Molar Refractivity: 123.6764 cm^3
• Polarizability: 36.91755 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -1.63
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 2