1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2,5-dihydro-1H-pyrrole

• ChemBase ID: 543821
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1CC=CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)N1CC=CC1
• InChI: InChI=1S/C19H22N4O/c24-19(22-10-4-5-11-22)18-13-17-15-21(9-6-12-23(17)20-18)14-16-7-2-1-3-8-16/h1-5,7-8,13H,6,9-12,14-15H2
• InChIKey: WWERIGVEQXQQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2,5-dihydropyrrole
• Synonyms: 5-benzyl-2-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28100786
• LogD (pH = 7.4): 1.7284538
• Log P: 1.9149451
• Molar Refractivity: 107.74 cm^3
• Polarizability: 35.888046 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.38
• LOG S: -2.73
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3