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

• ChemBase ID: 821686
• Molecular Formular: C20H18N8O
• Molecular Mass: 386.40992
• Monoisotopic Mass: 386.16035724
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1Cc2n(nc(c3nc4c([nH]3)cccc4)c2)CCC1
• Canonical SMILES: O=C(c1cnn2c1[nH]cc2)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18N8O/c29-20(14-11-22-28-9-6-21-19(14)28)26-7-3-8-27-13(12-26)10-17(25-27)18-23-15-4-1-2-5-16(15)24-18/h1-2,4-6,9-11,21H,3,7-8,12H2,(H,23,24)
• InChIKey: DOQLLBLZQYQJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(5-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1H-benzimidazol-2-yl)-5-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8037864
• LogD (pH = 7.4): 1.8165518
• Log P: 1.8173059
• Molar Refractivity: 138.5564 cm^3
• Polarizability: 41.454514 Å^3
• Polar Surface Area: 99.9 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: 1.72
• LOG S: -4.59
• Polar Surface Area: 99.9 Å^2
• Rotatable Bonds: 2