N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-cyano-5-fluorobenzamide

• ChemBase ID: 356745
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c12n(nc(c1)CNC(=O)c1cc(C#N)cc(c1)F)CCCN(C2)C(=O)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C18H18FN5O2/c1-12(25)23-3-2-4-24-17(11-23)8-16(22-24)10-21-18(26)14-5-13(9-20)6-15(19)7-14/h5-8H,2-4,10-11H2,1H3,(H,21,26)
• InChIKey: WBUMKFPIUQASJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25686395
• LogD (pH = 7.4): 0.2568918
• Log P: 0.25689238
• Molar Refractivity: 104.5527 cm^3
• Polarizability: 34.51045 Å^3
• Polar Surface Area: 91.02 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: 0.06
• LOG S: -3.42
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 3