5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 710062
• Molecular Formular: C18H19FN4OS
• Molecular Mass: 358.4330632
• Monoisotopic Mass: 358.12636047
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)CCSCc1ccc(F)cc1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4OS/c19-15-4-2-14(3-5-15)13-25-9-6-18(24)22-7-1-8-23-17(12-22)10-16(11-20)21-23/h2-5,10H,1,6-9,12-13H2
• InChIKey: FEBOAZOKVMXFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-{3-[(4-fluorobenzyl)thio]propanoyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4413188
• LogD (pH = 7.4): 2.4413197
• Log P: 2.4413197
• Molar Refractivity: 107.8582 cm^3
• Polarizability: 36.52376 Å^3
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.73
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 5