3-{5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 452217
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c25-20(22-11-13-26-14-12-22)8-7-17-15-19-16-23(9-4-10-24(19)21-17)18-5-2-1-3-6-18/h15,18H,1-14,16H2
• InChIKey: PDAJDUGVPGRFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one
• Synonyms: 5-cyclohexyl-2-[3-(4-morpholinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.507184
• Log P: 1.328351
• Molar Refractivity: 113.4671 cm^3
• Polarizability: 39.602825 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2663239

供应商提供(Chembridge)

• Log P: 1.87
• LOG S: -3.42
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0