5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 774620
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-25-14-17(11-20(25)27)22-21(28)19-12-18-15-24(9-6-10-26(18)23-19)13-16-7-4-3-5-8-16/h3-5,7-8,12,17H,2,6,9-11,13-15H2,1H3,(H,22,28)
• InChIKey: IPZQFOKGBXNXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.145462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6988496
• LogD (pH = 7.4): 0.7491995
• Log P: 0.936034
• Molar Refractivity: 119.3431 cm^3
• Polarizability: 41.028667 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.94
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5