1-[2-(piperazine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 706529
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CCNCC1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCNCC1
• InChI: InChI=1S/C14H21N5O2/c1-11(20)18-5-2-6-19-12(10-18)9-13(16-19)14(21)17-7-3-15-4-8-17/h9,15H,2-8,10H2,1H3
• InChIKey: NOKRKOVFXZAIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperazine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(piperazine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 5-acetyl-2-(piperazin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7481956
• LogD (pH = 7.4): -2.0343175
• Log P: -1.4742527
• Molar Refractivity: 89.8044 cm^3
• Polarizability: 29.71796 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.91
• LOG S: -0.15
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 1