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

• ChemBase ID: 349687
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1cc(C#N)ccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H27N5O/c23-14-17-6-4-7-18(12-17)22(28)24-15-19-13-21-16-26(10-5-11-27(21)25-19)20-8-2-1-3-9-20/h4,6-7,12-13,20H,1-3,5,8-11,15-16H2,(H,24,28)
• InChIKey: RFTSZMZOYNSVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.242453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09973653
• LogD (pH = 7.4): 1.8729718
• Log P: 2.6865666
• Molar Refractivity: 121.0793 cm^3
• Polarizability: 41.63104 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.39
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 4