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

• ChemBase ID: 669525
• Molecular Formular: C19H32N4OS
• Molecular Mass: 364.54858
• Monoisotopic Mass: 364.22968266
• SMILES: c12n(nc(c1)CNC(=O)CCSCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCSCCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H32N4OS/c1-2-25-12-9-19(24)20-14-16-13-18-15-22(10-6-11-23(18)21-16)17-7-4-3-5-8-17/h13,17H,2-12,14-15H2,1H3,(H,20,24)
• InChIKey: LNTOZQCKJUCWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.534693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29936332
• LogD (pH = 7.4): 1.4738721
• Log P: 2.2874694
• Molar Refractivity: 116.5662 cm^3
• Polarizability: 40.852528 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.66
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7