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

• ChemBase ID: 820482
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1c(C#N)cccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccccc1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H27N5O/c23-14-17-7-4-5-10-21(17)22(28)24-15-18-13-20-16-26(11-6-12-27(20)25-18)19-8-2-1-3-9-19/h4-5,7,10,13,19H,1-3,6,8-9,11-12,15-16H2,(H,24,28)
• InChIKey: NCVFZTIQQCZFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC Traditional name: 2-cyano-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• Synonyms: 2-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: 13.476497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.099736646
• LogD (pH = 7.4): 1.8729715
• Log P: 2.6865666
• Molar Refractivity: 121.0793 cm^3
• Polarizability: 41.63374 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: 2.13
• LOG S: -4.04
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 4