N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 712262
• Molecular Formular: C21H26F2N4O
• Molecular Mass: 388.4541464
• Monoisotopic Mass: 388.20746791
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H26F2N4O/c1-14-6-7-16(20(23)19(14)22)12-26-8-3-9-27-18(13-26)10-17(25-27)11-24-21(28)15-4-2-5-15/h6-7,10,15H,2-5,8-9,11-13H2,1H3,(H,24,28)
• InChIKey: ASPOGEUAHWFGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-{[5-(2,3-difluoro-4-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.200781
• LogD (pH = 7.4): 2.7033267
• Log P: 2.9246888
• Molar Refractivity: 115.7598 cm^3
• Polarizability: 39.302013 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -3.29
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5