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

• ChemBase ID: 721827
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-16-12-21(13-16)18(24)17-9-15-11-20(7-4-8-22(15)19-17)10-14-5-2-1-3-6-14/h1-3,5-6,9,16,23H,4,7-8,10-13H2
• InChIKey: CMYCBYFWXKEOGC-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}azetidin-3-ol
• IUPAC Traditional name: 1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-ol
• Synonyms: 1-[(5-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.754455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8766532
• LogD (pH = 7.4): 0.57086307
• Log P: 0.75739455
• Molar Refractivity: 103.3839 cm^3
• Polarizability: 34.914272 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.66
• LOG S: -1.47
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3