1-(1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)-1H-pyrazole

• ChemBase ID: 672282
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1CC(n2nccc2)C1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C21H24N6O/c28-21(25-15-19(16-25)26-10-4-8-22-26)20-12-18-14-24(9-5-11-27(18)23-20)13-17-6-2-1-3-7-17/h1-4,6-8,10,12,19H,5,9,11,13-16H2
• InChIKey: VNHBWJAVGFIPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)pyrazole
• Synonyms: 5-benzyl-2-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.042890675
• LogD (pH = 7.4): 1.4905376
• Log P: 1.6770775
• Molar Refractivity: 130.084 cm^3
• Polarizability: 40.692333 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -3.14
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4