5-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 537643
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)CC1NC(=O)CC1)CCC2
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N6O2/c27-18-7-6-13(21-18)10-19(28)25-8-3-9-26-14(12-25)11-17(24-26)20-22-15-4-1-2-5-16(15)23-20/h1-2,4-5,11,13H,3,6-10,12H2,(H,21,27)(H,22,23)
• InChIKey: BFRNEHPZUOQBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 5-{2-[2-(1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-oxoethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4796917
• LogD (pH = 7.4): 0.4924569
• Log P: 0.49321118
• Molar Refractivity: 124.2577 cm^3
• Polarizability: 41.10106 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.55
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3