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

• ChemBase ID: 853736
• Molecular Formular: C19H19N7O3
• Molecular Mass: 393.39926
• Monoisotopic Mass: 393.1549375
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2n(nc(c3nc4c([nH]3)cccc4)c2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)CN1C(=O)NCC1=O
• InChI: InChI=1S/C19H19N7O3/c27-16-9-20-19(29)25(16)11-17(28)24-6-3-7-26-12(10-24)8-15(23-26)18-21-13-4-1-2-5-14(13)22-18/h1-2,4-5,8H,3,6-7,9-11H2,(H,20,29)(H,21,22)
• InChIKey: FWWITBKAPURHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.210067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46402317
• LogD (pH = 7.4): -0.45126736
• Log P: -0.45050374
• Molar Refractivity: 123.573 cm^3
• Polarizability: 40.49411 Å^3
• Polar Surface Area: 116.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.69
• LOG S: -1.93
• Polar Surface Area: 116.22 Å^2
• Rotatable Bonds: 3