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

• ChemBase ID: 732673
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)CC#CCC
• Canonical SMILES: CCC#CCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c1-2-3-4-8-21-9-5-10-23-18(16-21)15-17(20-23)6-7-19(24)22-11-13-25-14-12-22/h15H,2,5-14,16H2,1H3
• InChIKey: DBFOGDIMOMSCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.52934545
• LogD (pH = 7.4): 0.87453014
• Log P: 1.0381624
• Molar Refractivity: 110.1349 cm^3
• Polarizability: 37.39466 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.77
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6